2-[[2-(2-methoxyanilino)-2-sulfanylideneacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C17H17N3O3S2 — CID 3599937

IUPAC2-[[2-(2-methoxyanilino)-2-sulfanylideneacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCOc1ccccc1NC(=S)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C17H17N3O3S2/c1-23-11-7-3-2-6-10(11)19-16(24)15(22)20-17-13(14(18)21)9-5-4-8-12(9)25-17/h2-3,6-7H,4-5,8H2,1H3,(H2,18,21)(H,19,24)(H,20,22)
InChIKeyWHKPSIRRDLTPLH-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.72
Rot. Bonds4

About 2-[[2-(2-methoxyanilino)-2-sulfanylideneacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[[2-(2-methoxyanilino)-2-sulfanylideneacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 3599937) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 2-[[2-(2-methoxyanilino)-2-sulfanylideneacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(2-methoxyanilino)-2-sulfanylideneacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID3599937
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Name2-[[2-(2-methoxyanilino)-2-sulfanylideneacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCOc1ccccc1NC(=S)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C17H17N3O3S2/c1-23-11-7-3-2-6-10(11)19-16(24)15(22)20-17-13(14(18)21)9-5-4-8-12(9)25-17/h2-3,6-7H,4-5,8H2,1H3,(H2,18,21)(H,19,24)(H,20,22)
InChIKeyWHKPSIRRDLTPLH-UHFFFAOYSA-N
XLogP2.72
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-(2-methoxyanilino)-2-sulfanylideneacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide with MolForge

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Related Compounds

2-[(2-anilino-2-sulfanylideneacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4094523
2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219754
ethyl 2-[(2-methoxyphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1290620
2-[[4-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7905618
2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4993198
2-[[2-(3-methylanilino)-2-sulfanylideneacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3407895
2-[(3-bromo-4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4503423
methyl 2-[(2-carbamoylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17299558
2-amino-N-(2-methoxyphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 17380384
4-[[3-[(2-methoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-4-oxobutanoic acid
CID 3131593
2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2533931
2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4504706

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxyanilino)-2-sulfanylideneacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-(2-methoxyanilino)-2-sulfanylideneacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 3599937) is 2-[[2-(2-methoxyanilino)-2-sulfanylideneacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(2-methoxyanilino)-2-sulfanylideneacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(2-methoxyanilino)-2-sulfanylideneacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is COc1ccccc1NC(=S)C(=O)Nc1sc2c(c1C(N)=O)CCC2.
What is the InChIKey of 2-[[2-(2-methoxyanilino)-2-sulfanylideneacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is WHKPSIRRDLTPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-23-11-7-3-2-6-10(11)19-16(24)15(22)20-17-13(14(18)21)9-5-4-8-12(9)25-17/h2-3,6-7H,4-5,8H2,1H3,(H2,18,21)(H,19,24)(H,20,22).
What are the key properties of 2-[[2-(2-methoxyanilino)-2-sulfanylideneacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[[2-(2-methoxyanilino)-2-sulfanylideneacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 375.48 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxyanilino)-2-sulfanylideneacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 3599937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).