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

C18H19N3O4S — CID 2162689

IUPAC2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCCCC2
InChIInChI=1S/C18H19N3O4S/c19-16(22)15-13-5-3-1-2-4-6-14(13)26-18(15)20-17(23)11-7-9-12(10-8-11)21(24)25/h7-10H,1-6H2,(H2,19,22)(H,20,23)
InChIKeyVLKZJOZSCJVGRE-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.67
Rot. Bonds4

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

2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (PubChem CID 2162689) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
PubChem CID2162689
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCCCC2
InChIInChI=1S/C18H19N3O4S/c19-16(22)15-13-5-3-1-2-4-6-14(13)26-18(15)20-17(23)11-7-9-12(10-8-11)21(24)25/h7-10H,1-6H2,(H2,19,22)(H,20,23)
InChIKeyVLKZJOZSCJVGRE-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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Related Compounds

2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5049440
2-[(4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860334
2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219265
2-[(4-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4511414
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3383817
ethyl N-[2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521652
2-[(4-nitrobenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2131842
2-[(4-methoxy-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4527824
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-[(3,4-dichlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5215688
2-[(2-methyl-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4190072

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (CID 2162689) is 2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCCCC2.
What is the InChIKey of 2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The InChIKey is VLKZJOZSCJVGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c19-16(22)15-13-5-3-1-2-4-6-14(13)26-18(15)20-17(23)11-7-9-12(10-8-11)21(24)25/h7-10H,1-6H2,(H2,19,22)(H,20,23).
What are the key properties of 2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
2-[(4-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-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is sourced from PubChem (CID 2162689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).