2-[(3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

C18H19N3O4S — CID 3471020

IUPAC2-[(3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCCCCC2
InChIInChI=1S/C18H19N3O4S/c19-16(22)15-13-8-3-1-2-4-9-14(13)26-18(15)20-17(23)11-6-5-7-12(10-11)21(24)25/h5-7,10H,1-4,8-9H2,(H2,19,22)(H,20,23)
InChIKeyQSPNTKUQGBKWCP-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.67
Rot. Bonds4

About 2-[(3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

2-[(3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (PubChem CID 3471020) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-[(3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
PubChem CID3471020
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name2-[(3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCCCCC2
InChIInChI=1S/C18H19N3O4S/c19-16(22)15-13-8-3-1-2-4-9-14(13)26-18(15)20-17(23)11-6-5-7-12(10-11)21(24)25/h5-7,10H,1-4,8-9H2,(H2,19,22)(H,20,23)
InChIKeyQSPNTKUQGBKWCP-UHFFFAOYSA-N
XLogP3.67
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (CID 3471020) is 2-[(3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is NC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCCCCC2.
What is the InChIKey of 2-[(3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The InChIKey is QSPNTKUQGBKWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c19-16(22)15-13-8-3-1-2-4-9-14(13)26-18(15)20-17(23)11-6-5-7-12(10-11)21(24)25/h5-7,10H,1-4,8-9H2,(H2,19,22)(H,20,23).
What are the key properties of 2-[(3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
2-[(3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide has a molecular weight of 373.43 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is sourced from PubChem (CID 3471020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).