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Chemical ID: 4153275

CCOC(=O)c1c2c(sc1NC(=O)C(=Cc3ccc(cc3)C(C)C)C#N)CC(CC2)C

Chemical ID:

4153275

Name [?]:

ethyl 2-[2-cyano-3-(4-isopropylphenyl)-prop-2-enoyl]amino-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

SMILES [?]:

CCOC(=O)c1c2c(sc1NC(=O)C(=Cc3ccc(cc3)C(C)C)C#N)CC(CC2)C

InChi [?]:

InChI=1/C25H28N2O3S/c1-5-30-25(29)22-20-11-6-16(4)12-21(20)31-24(22)27-23(28)19(14-26)13-17-7-9-18(10-8-17)15(2)3/h7-10,13,15-16H,5-6,11-12H2,1-4H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,23,24,31,2,29,17,21,18,20,30,27,15,25,22,28,16,19,14,7,8,6,12,10,4,26,11,13,5,3,9/E:(2,3)(7,8)(9,10)/rA:31cCCOCOCCCSCNCOCCCCCCCCCCCCNCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;s22;s14;t25;s8;s27;s28;s7s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₈N₂O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	14.0046
Area:	687.576
Solvation:	-3.18475
Coulombic:	-45.9589

Bond Count [?]

All:	33
Single:	24
Double:	8
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	436.568
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.12
LogP (Chemaxon):	6.02

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