N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclohexanecarboxamide

C17H22N2OS — CID 3417750

IUPACN-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclohexanecarboxamide
SMILESCC1CCc2sc(NC(=O)C3CCCCC3)c(C#N)c2C1
InChIInChI=1S/C17H22N2OS/c1-11-7-8-15-13(9-11)14(10-18)17(21-15)19-16(20)12-5-3-2-4-6-12/h11-12H,2-9H2,1H3,(H,19,20)
InChIKeyUSSUNOPKLXMHMS-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.26
Rot. Bonds2

About N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclohexanecarboxamide

N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclohexanecarboxamide (PubChem CID 3417750) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclohexanecarboxamide
PubChem CID3417750
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC NameN-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclohexanecarboxamide
SMILESCC1CCc2sc(NC(=O)C3CCCCC3)c(C#N)c2C1
InChIInChI=1S/C17H22N2OS/c1-11-7-8-15-13(9-11)14(10-18)17(21-15)19-16(20)12-5-3-2-4-6-12/h11-12H,2-9H2,1H3,(H,19,20)
InChIKeyUSSUNOPKLXMHMS-UHFFFAOYSA-N
XLogP4.26
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 673484
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexanecarboxamide
CID 847352
N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 899066
N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide
CID 7091987
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)cyclobutanecarboxamide
CID 17172917
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
N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 7090529
2-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 7090544
N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide
CID 7090561
N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide
CID 7090560
2-benzyl-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 51389710

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclohexanecarboxamide?
The IUPAC name of N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclohexanecarboxamide (CID 3417750) is N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclohexanecarboxamide.
What is the SMILES notation for N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclohexanecarboxamide?
The canonical SMILES for N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclohexanecarboxamide is CC1CCc2sc(NC(=O)C3CCCCC3)c(C#N)c2C1.
What is the InChIKey of N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclohexanecarboxamide?
The InChIKey is USSUNOPKLXMHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-11-7-8-15-13(9-11)14(10-18)17(21-15)19-16(20)12-5-3-2-4-6-12/h11-12H,2-9H2,1H3,(H,19,20).
What are the key properties of N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclohexanecarboxamide?
N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclohexanecarboxamide has a molecular weight of 302.44 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclohexanecarboxamide is sourced from PubChem (CID 3417750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).