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

C25H29N3O2S2 — CID 18911742

IUPACN-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
SMILESCC(Sc1cccc(NC(=O)C2CCCCC2)c1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C25H29N3O2S2/c1-16(23(29)28-25-21(15-26)20-12-5-6-13-22(20)32-25)31-19-11-7-10-18(14-19)27-24(30)17-8-3-2-4-9-17/h7,10-11,14,16-17H,2-6,8-9,12-13H2,1H3,(H,27,30)(H,28,29)
InChIKeyLMGPFRGUZGKAJK-UHFFFAOYSA-N
MW467.66 g/mol
LogP6.14
Rot. Bonds6

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

N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide (PubChem CID 18911742) has the molecular formula C25H29N3O2S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
PubChem CID18911742
Molecular FormulaC25H29N3O2S2
Molecular Weight467.66 g/mol
Exact Mass467.17
IUPAC NameN-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
SMILESCC(Sc1cccc(NC(=O)C2CCCCC2)c1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C25H29N3O2S2/c1-16(23(29)28-25-21(15-26)20-12-5-6-13-22(20)32-25)31-19-11-7-10-18(14-19)27-24(30)17-8-3-2-4-9-17/h7,10-11,14,16-17H,2-6,8-9,12-13H2,1H3,(H,27,30)(H,28,29)
InChIKeyLMGPFRGUZGKAJK-UHFFFAOYSA-N
XLogP6.14
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide with MolForge

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Related Compounds

N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18911745
methyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911759
methyl 2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18908843
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexanecarboxamide
CID 847352
N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19321946
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
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19317502
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)cyclobutanecarboxamide
CID 17172917
4-[3-[1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18898223
N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907580
1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001

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-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide (CID 18911742) is N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide is CC(Sc1cccc(NC(=O)C2CCCCC2)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-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?
The InChIKey is LMGPFRGUZGKAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S2/c1-16(23(29)28-25-21(15-26)20-12-5-6-13-22(20)32-25)31-19-11-7-10-18(14-19)27-24(30)17-8-3-2-4-9-17/h7,10-11,14,16-17H,2-6,8-9,12-13H2,1H3,(H,27,30)(H,28,29).
What are the key properties of N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?
N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide has a molecular weight of 467.66 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide is sourced from PubChem (CID 18911742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).