N-cycloheptyl-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide

C20H27NOS2 — CID 20913414

IUPACN-cycloheptyl-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
SMILESCC1CCc2c(sc3c2CSC(C(=O)NC2CCCCCC2)=C3)C1
InChIInChI=1S/C20H27NOS2/c1-13-8-9-15-16-12-23-19(11-18(16)24-17(15)10-13)20(22)21-14-6-4-2-3-5-7-14/h11,13-14H,2-10,12H2,1H3,(H,21,22)
InChIKeyGXBQQBVNXXJPJY-UHFFFAOYSA-N
MW361.58 g/mol
LogP5.30
Rot. Bonds2

About N-cycloheptyl-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide

N-cycloheptyl-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide (PubChem CID 20913414) has the molecular formula C20H27NOS2 and a molecular weight of 361.58 g/mol. Its IUPAC name is N-cycloheptyl-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
PubChem CID20913414
Molecular FormulaC20H27NOS2
Molecular Weight361.58 g/mol
Exact Mass361.15
IUPAC NameN-cycloheptyl-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
SMILESCC1CCc2c(sc3c2CSC(C(=O)NC2CCCCCC2)=C3)C1
InChIInChI=1S/C20H27NOS2/c1-13-8-9-15-16-12-23-19(11-18(16)24-17(15)10-13)20(22)21-14-6-4-2-3-5-7-14/h11,13-14H,2-10,12H2,1H3,(H,21,22)
InChIKeyGXBQQBVNXXJPJY-UHFFFAOYSA-N
XLogP5.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-cycloheptyl-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913407
(7R)-N-[2-(4-chlorophenyl)ethyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 92690146
(7R)-N-[(4-chlorophenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 92690138
N-(3-chloro-2-methylphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913431
N-(2,4-dimethoxyphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913417
(7R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 92690157
N-[(3-methoxyphenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913441
2-[2-[[(6S)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27524508
N-propan-2-yl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913288
trans-(1R,2R)-2-[[(6R)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124715019
5-[[3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377066
N-(4-hydroxycyclohexyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43389642

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The IUPAC name of N-cycloheptyl-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide (CID 20913414) is N-cycloheptyl-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide.
What is the SMILES notation for N-cycloheptyl-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The canonical SMILES for N-cycloheptyl-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide is CC1CCc2c(sc3c2CSC(C(=O)NC2CCCCCC2)=C3)C1.
What is the InChIKey of N-cycloheptyl-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The InChIKey is GXBQQBVNXXJPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NOS2/c1-13-8-9-15-16-12-23-19(11-18(16)24-17(15)10-13)20(22)21-14-6-4-2-3-5-7-14/h11,13-14H,2-10,12H2,1H3,(H,21,22).
What are the key properties of N-cycloheptyl-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
N-cycloheptyl-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide has a molecular weight of 361.58 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide is sourced from PubChem (CID 20913414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).