N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide

C28H29N3O3S2 — CID 18910885

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=O)COc2ccccc2)c1)C(=O)Nc1sc2c(c1C#N)CCC(C)C2
InChIInChI=1S/C28H29N3O3S2/c1-3-24(27(33)31-28-23(16-29)22-13-12-18(2)14-25(22)36-28)35-21-11-7-8-19(15-21)30-26(32)17-34-20-9-5-4-6-10-20/h4-11,15,18,24H,3,12-14,17H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyTWBQIZGTHGZLRO-UHFFFAOYSA-N
MW519.69 g/mol
LogP6.27
Rot. Bonds9

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide (PubChem CID 18910885) has the molecular formula C28H29N3O3S2 and a molecular weight of 519.69 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide
PubChem CID18910885
Molecular FormulaC28H29N3O3S2
Molecular Weight519.69 g/mol
Exact Mass519.17
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=O)COc2ccccc2)c1)C(=O)Nc1sc2c(c1C#N)CCC(C)C2
InChIInChI=1S/C28H29N3O3S2/c1-3-24(27(33)31-28-23(16-29)22-13-12-18(2)14-25(22)36-28)35-21-11-7-8-19(15-21)30-26(32)17-34-20-9-5-4-6-10-20/h4-11,15,18,24H,3,12-14,17H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyTWBQIZGTHGZLRO-UHFFFAOYSA-N
XLogP6.27
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide with MolForge

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Related Compounds

2-(3-acetamidophenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 18908773
3-chloro-N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18910489
methyl 2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18910893
N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 18909631
(E)-4-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18898154
methyl 2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18910891
N-[(E)-3-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19051021
N-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
CID 18910854
N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18911414
N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19317603
N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide
CID 18909828
4-[3-[1-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18898309

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide (CID 18910885) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide is CCC(Sc1cccc(NC(=O)COc2ccccc2)c1)C(=O)Nc1sc2c(c1C#N)CCC(C)C2.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide?
The InChIKey is TWBQIZGTHGZLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S2/c1-3-24(27(33)31-28-23(16-29)22-13-12-18(2)14-25(22)36-28)35-21-11-7-8-19(15-21)30-26(32)17-34-20-9-5-4-6-10-20/h4-11,15,18,24H,3,12-14,17H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide has a molecular weight of 519.69 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide is sourced from PubChem (CID 18910885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).