N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide

C25H25N3OS — CID 9393437

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
SMILESCc1ccc([C@@H](NCC(=O)Nc2sc3c(c2C#N)CCCC3)c2ccccc2)cc1
InChIInChI=1S/C25H25N3OS/c1-17-11-13-19(14-12-17)24(18-7-3-2-4-8-18)27-16-23(29)28-25-21(15-26)20-9-5-6-10-22(20)30-25/h2-4,7-8,11-14,24,27H,5-6,9-10,16H2,1H3,(H,28,29)/t24-/m0/s1
InChIKeyLMXCVUBKXOXJOP-DEOSSOPVSA-N
MW415.56 g/mol
LogP5.12
Rot. Bonds6

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide (PubChem CID 9393437) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
PubChem CID9393437
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
SMILESCc1ccc([C@@H](NCC(=O)Nc2sc3c(c2C#N)CCCC3)c2ccccc2)cc1
InChIInChI=1S/C25H25N3OS/c1-17-11-13-19(14-12-17)24(18-7-3-2-4-8-18)27-16-23(29)28-25-21(15-26)20-9-5-6-10-22(20)30-25/h2-4,7-8,11-14,24,27H,5-6,9-10,16H2,1H3,(H,28,29)/t24-/m0/s1
InChIKeyLMXCVUBKXOXJOP-DEOSSOPVSA-N
XLogP5.12
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide with MolForge

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Related Compounds

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-phenylmethyl]azanium
CID 9393426
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3650163
benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7872782
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(S)-furan-2-yl(phenyl)methyl]amino]propanamide
CID 8755854
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(R)-furan-2-yl(phenyl)methyl]amino]propanamide
CID 8755856
2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 16598707
2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 9331758
N-(3-cyanothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9393472
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 7543767
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 3255202
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 3142690

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide (CID 9393437) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide is Cc1ccc([C@@H](NCC(=O)Nc2sc3c(c2C#N)CCCC3)c2ccccc2)cc1.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide?
The InChIKey is LMXCVUBKXOXJOP-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-17-11-13-19(14-12-17)24(18-7-3-2-4-8-18)27-16-23(29)28-25-21(15-26)20-9-5-6-10-22(20)30-25/h2-4,7-8,11-14,24,27H,5-6,9-10,16H2,1H3,(H,28,29)/t24-/m0/s1.
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide has a molecular weight of 415.56 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide is sourced from PubChem (CID 9393437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).