2-[(2-chlorobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C16H14ClN3O2S2 — CID 2250029

IUPAC2-[(2-chlorobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=S)NC(=O)c2ccccc2Cl)sc2c1CCC2
InChIInChI=1S/C16H14ClN3O2S2/c17-10-6-2-1-4-8(10)14(22)19-16(23)20-15-12(13(18)21)9-5-3-7-11(9)24-15/h1-2,4,6H,3,5,7H2,(H2,18,21)(H2,19,20,22,23)
InChIKeyCWWDUCFRJAUOSH-UHFFFAOYSA-N
MW379.89 g/mol
LogP3.12
Rot. Bonds3

About 2-[(2-chlorobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[(2-chlorobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 2250029) has the molecular formula C16H14ClN3O2S2 and a molecular weight of 379.89 g/mol. Its IUPAC name is 2-[(2-chlorobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID2250029
Molecular FormulaC16H14ClN3O2S2
Molecular Weight379.89 g/mol
Exact Mass379.02
IUPAC Name2-[(2-chlorobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=S)NC(=O)c2ccccc2Cl)sc2c1CCC2
InChIInChI=1S/C16H14ClN3O2S2/c17-10-6-2-1-4-8(10)14(22)19-16(23)20-15-12(13(18)21)9-5-3-7-11(9)24-15/h1-2,4,6H,3,5,7H2,(H2,18,21)(H2,19,20,22,23)
InChIKeyCWWDUCFRJAUOSH-UHFFFAOYSA-N
XLogP3.12
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(2-chlorobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 2250029) is 2-[(2-chlorobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-chlorobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(2-chlorobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is NC(=O)c1c(NC(=S)NC(=O)c2ccccc2Cl)sc2c1CCC2.
What is the InChIKey of 2-[(2-chlorobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is CWWDUCFRJAUOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2S2/c17-10-6-2-1-4-8(10)14(22)19-16(23)20-15-12(13(18)21)9-5-3-7-11(9)24-15/h1-2,4,6H,3,5,7H2,(H2,18,21)(H2,19,20,22,23).
What are the key properties of 2-[(2-chlorobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[(2-chlorobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 379.89 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 2250029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).