2-[(2-anilino-2-sulfanylideneacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C18H19N3O2S2 — CID 4094523

IUPAC2-[(2-anilino-2-sulfanylideneacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C(=S)Nc2ccccc2)sc2c1CCCCC2
InChIInChI=1S/C18H19N3O2S2/c19-15(22)14-12-9-5-2-6-10-13(12)25-18(14)21-16(23)17(24)20-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H2,19,22)(H,20,24)(H,21,23)
InChIKeyNMYNDFPZBOMTLF-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.49
Rot. Bonds3

About 2-[(2-anilino-2-sulfanylideneacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-[(2-anilino-2-sulfanylideneacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 4094523) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[(2-anilino-2-sulfanylideneacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-anilino-2-sulfanylideneacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID4094523
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name2-[(2-anilino-2-sulfanylideneacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C(=S)Nc2ccccc2)sc2c1CCCCC2
InChIInChI=1S/C18H19N3O2S2/c19-15(22)14-12-9-5-2-6-10-13(12)25-18(14)21-16(23)17(24)20-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H2,19,22)(H,20,24)(H,21,23)
InChIKeyNMYNDFPZBOMTLF-UHFFFAOYSA-N
XLogP3.49
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(3-methylanilino)-2-sulfanylideneacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3407895
2-[[2-(2-methoxyanilino)-2-sulfanylideneacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3599937
2-(phenylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 28860435
2-[(2-amino-2-oxoethanethioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17386363
2-[(4-bromophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 69453067
2-(3-phenylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 953842
2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 712897
2-[(2-chlorobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 4592657
2-(phenylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860251
2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide
CID 5228452
2-[(2-phenylacetyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3362077
2-[(2-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 21234847

Frequently Asked Questions

What is the IUPAC name of 2-[(2-anilino-2-sulfanylideneacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(2-anilino-2-sulfanylideneacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 4094523) is 2-[(2-anilino-2-sulfanylideneacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-anilino-2-sulfanylideneacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(2-anilino-2-sulfanylideneacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is NC(=O)c1c(NC(=O)C(=S)Nc2ccccc2)sc2c1CCCCC2.
What is the InChIKey of 2-[(2-anilino-2-sulfanylideneacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is NMYNDFPZBOMTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c19-15(22)14-12-9-5-2-6-10-13(12)25-18(14)21-16(23)17(24)20-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H2,19,22)(H,20,24)(H,21,23).
What are the key properties of 2-[(2-anilino-2-sulfanylideneacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-[(2-anilino-2-sulfanylideneacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-anilino-2-sulfanylideneacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 4094523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).