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Chemical ID: 6024007

Cc1ccsc1CN(CCc2ccc(c(c2)OC)OC)C(=O)CN(CC(C)C)C(=O)C(C)Cl

Chemical ID:

6024007

Name [?]:

2-chloro-N-[[2-(3,4-dimethoxyphenyl)ethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isobutyl-propanamide

SMILES [?]:

Cc1ccsc1CN(CCc2ccc(c(c2)OC)OC)C(=O)CN(CC(C)C)C(=O)C(C)Cl

InChi [?]:

InChI=1/C25H35ClN2O4S/c1-17(2)14-28(25(30)19(4)26)16-24(29)27(15-23-18(3)10-12-33-23)11-9-20-7-8-21(31-5)22(13-20)32-6/h7-8,10,12-13,17,19H,9,11,14-16H2,1-6H3

InChi Info:

AuxInfo=1/0/N:27,28,1,32,20,18,12,13,10,3,9,4,16,25,7,23,26,2,31,11,14,15,6,21,29,33,8,24,22,30,19,17,5/E:(1,2)/rA:33cCCCCSCCNCCCCCCCCOCOCCOCNCCCCCOCCCl/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s8;d21;s21;s23;s24;s25;s26;s26;s24;d29;s29;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₅ClN₂O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	10.6616
Area:	720.461
Solvation:	-7.34992
Coulombic:	-48.1893

Bond Count [?]

All:	34
Single:	27
Double:	7
Rotors:	14
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	495.075
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.12
LogP (Chemaxon):	4.15

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value