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Chemical ID: 4151043

CCCCCOc1ccc(cc1OC)C=CC(=O)Nc2c(c3c(s2)CC(CC3)C)C(=O)N

Chemical ID:

4151043

Name [?]:

2-[3-(3-methoxy-4-pentoxy-phenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide

SMILES [?]:

CCCCCOc1ccc(cc1OC)C=CC(=O)Nc2c(c3c(s2)CC(CC3)C)C(=O)N

InChi [?]:

InChI=1/C25H32N2O4S/c1-4-5-6-13-31-19-11-8-17(15-20(19)30-3)9-12-22(28)27-25-23(24(26)29)18-10-7-16(2)14-21(18)32-25/h8-9,11-12,15-16H,4-7,10,13-14H2,1-3H3,(H2,26,29)(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,29,14,2,3,4,27,9,15,28,8,16,5,25,11,26,10,22,7,12,23,17,21,30,20,32,19,18,31,13,6,24/rA:32cCCCCCOCCCCCCOCCCCONCCCCSCCCCCCON/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s10;w15;s16;d17;s17;s19;d20;s21;d22;s20s23;s23;s25;s26;s22s27;s26;s21;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₂N₂O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	11.4776
Area:	717.361
Solvation:	-6.45646
Coulombic:	-62.0965

Bond Count [?]

All:	34
Single:	26
Double:	8
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	456.599
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	4.29
LogP (Chemaxon):	4.84

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

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Chemical Mix	Source	External ID	Descriptor	Value