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

C16H13I2N3O2S2 — CID 4504963

IUPAC2-[(2,5-diiodobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=S)NC(=O)c2cc(I)ccc2I)sc2c1CCC2
InChIInChI=1S/C16H13I2N3O2S2/c17-7-4-5-10(18)9(6-7)14(23)20-16(24)21-15-12(13(19)22)8-2-1-3-11(8)25-15/h4-6H,1-3H2,(H2,19,22)(H2,20,21,23,24)
InChIKeyLOZRNHXTZHQSIQ-UHFFFAOYSA-N
MW597.24 g/mol
LogP3.67
Rot. Bonds3

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

2-[(2,5-diiodobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 4504963) has the molecular formula C16H13I2N3O2S2 and a molecular weight of 597.24 g/mol. Its IUPAC name is 2-[(2,5-diiodobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2,5-diiodobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID4504963
Molecular FormulaC16H13I2N3O2S2
Molecular Weight597.24 g/mol
Exact Mass596.85
IUPAC Name2-[(2,5-diiodobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=S)NC(=O)c2cc(I)ccc2I)sc2c1CCC2
InChIInChI=1S/C16H13I2N3O2S2/c17-7-4-5-10(18)9(6-7)14(23)20-16(24)21-15-12(13(19)22)8-2-1-3-11(8)25-15/h4-6H,1-3H2,(H2,19,22)(H2,20,21,23,24)
InChIKeyLOZRNHXTZHQSIQ-UHFFFAOYSA-N
XLogP3.67
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.24
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,5-diiodobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4503670
2-[(3,5-dimethylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1295315
2-[(2-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 21234847
2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2533931
2-[(4-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4511414
2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4504706
2-[(2-phenylacetyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3362077
2-[(3-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1325782
(6R)-2-[(4-iodobenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40860982
2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17314595
2-[(5-bromo-2-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17353192
2-[(5-bromo-2-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17051958

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-diiodobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(2,5-diiodobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 4504963) is 2-[(2,5-diiodobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(2,5-diiodobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(2,5-diiodobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is NC(=O)c1c(NC(=S)NC(=O)c2cc(I)ccc2I)sc2c1CCC2.
What is the InChIKey of 2-[(2,5-diiodobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is LOZRNHXTZHQSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13I2N3O2S2/c17-7-4-5-10(18)9(6-7)14(23)20-16(24)21-15-12(13(19)22)8-2-1-3-11(8)25-15/h4-6H,1-3H2,(H2,19,22)(H2,20,21,23,24).
What are the key properties of 2-[(2,5-diiodobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[(2,5-diiodobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 597.24 g/mol, XLogP of 3.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-diiodobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 4504963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).