N-(2-methylphenyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide

C19H19NOS2 — CID 20913283

IUPACN-(2-methylphenyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
SMILESCc1ccccc1NC(=O)C1=Cc2sc3c(c2CS1)CCCC3
InChIInChI=1S/C19H19NOS2/c1-12-6-2-4-8-15(12)20-19(21)18-10-17-14(11-22-18)13-7-3-5-9-16(13)23-17/h2,4,6,8,10H,3,5,7,9,11H2,1H3,(H,20,21)
InChIKeyHBMBLFHDZBMJPE-UHFFFAOYSA-N
MW341.50 g/mol
LogP5.16
Rot. Bonds2

About N-(2-methylphenyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide

N-(2-methylphenyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide (PubChem CID 20913283) has the molecular formula C19H19NOS2 and a molecular weight of 341.50 g/mol. Its IUPAC name is N-(2-methylphenyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
PubChem CID20913283
Molecular FormulaC19H19NOS2
Molecular Weight341.50 g/mol
Exact Mass341.09
IUPAC NameN-(2-methylphenyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
SMILESCc1ccccc1NC(=O)C1=Cc2sc3c(c2CS1)CCCC3
InChIInChI=1S/C19H19NOS2/c1-12-6-2-4-8-15(12)20-19(21)18-10-17-14(11-22-18)13-7-3-5-9-16(13)23-17/h2,4,6,8,10H,3,5,7,9,11H2,1H3,(H,20,21)
InChIKeyHBMBLFHDZBMJPE-UHFFFAOYSA-N
XLogP5.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methoxyphenyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913333
N-propan-2-yl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913288
N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913245
N-[2-(1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 46276373
N-(2-methylphenyl)-2-(propanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4257218
N-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1202853
N-(2,4-dimethoxyphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913417
N-(4-chlorophenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913407
(1S,6S)-6-[[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27528421
N-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 10475942
5-[[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377377
ethyl (1Z)-N-[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimidate
CID 16640300

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The IUPAC name of N-(2-methylphenyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide (CID 20913283) is N-(2-methylphenyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide.
What is the SMILES notation for N-(2-methylphenyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The canonical SMILES for N-(2-methylphenyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide is Cc1ccccc1NC(=O)C1=Cc2sc3c(c2CS1)CCCC3.
What is the InChIKey of N-(2-methylphenyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The InChIKey is HBMBLFHDZBMJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NOS2/c1-12-6-2-4-8-15(12)20-19(21)18-10-17-14(11-22-18)13-7-3-5-9-16(13)23-17/h2,4,6,8,10H,3,5,7,9,11H2,1H3,(H,20,21).
What are the key properties of N-(2-methylphenyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
N-(2-methylphenyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide has a molecular weight of 341.50 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide is sourced from PubChem (CID 20913283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).