N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide

C27H27N3O3S2 — CID 18909960

IUPACN-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(OC)cc2)c1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C27H27N3O3S2/c1-3-23(26(32)30-27-22(16-28)21-9-4-5-10-24(21)35-27)34-20-8-6-7-18(15-20)29-25(31)17-11-13-19(33-2)14-12-17/h6-8,11-15,23H,3-5,9-10H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyYCAYNJUUTYAOLR-UHFFFAOYSA-N
MW505.67 g/mol
LogP6.27
Rot. Bonds8

About N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide

N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide (PubChem CID 18909960) has the molecular formula C27H27N3O3S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
PubChem CID18909960
Molecular FormulaC27H27N3O3S2
Molecular Weight505.67 g/mol
Exact Mass505.15
IUPAC NameN-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(OC)cc2)c1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C27H27N3O3S2/c1-3-23(26(32)30-27-22(16-28)21-9-4-5-10-24(21)35-27)34-20-8-6-7-18(15-20)29-25(31)17-11-13-19(33-2)14-12-17/h6-8,11-15,23H,3-5,9-10H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyYCAYNJUUTYAOLR-UHFFFAOYSA-N
XLogP6.27
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide
CID 18909828
methyl 2-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18911549
N-[(E)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19051416
N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18909983
methyl 2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18910759
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351
ethyl 2-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909582
N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18910776
N-[(E)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19322540
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
N-[(Z)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19053132
ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18911946

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
The IUPAC name of N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide (CID 18909960) is N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
The canonical SMILES for N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide is CCC(Sc1cccc(NC(=O)c2ccc(OC)cc2)c1)C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
The InChIKey is YCAYNJUUTYAOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S2/c1-3-23(26(32)30-27-22(16-28)21-9-4-5-10-24(21)35-27)34-20-8-6-7-18(15-20)29-25(31)17-11-13-19(33-2)14-12-17/h6-8,11-15,23H,3-5,9-10H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide has a molecular weight of 505.67 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide is sourced from PubChem (CID 18909960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).