2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H15N3O4S — CID 675863

IUPAC2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CCCC2
InChIInChI=1S/C16H15N3O4S/c17-14(20)13-10-6-2-4-8-12(10)24-16(13)18-15(21)9-5-1-3-7-11(9)19(22)23/h1,3,5,7H,2,4,6,8H2,(H2,17,20)(H,18,21)
InChIKeyYVFSXNWSBGMSSC-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.89
Rot. Bonds4

About 2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 675863) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID675863
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CCCC2
InChIInChI=1S/C16H15N3O4S/c17-14(20)13-10-6-2-4-8-12(10)24-16(13)18-15(21)9-5-1-3-7-11(9)19(22)23/h1,3,5,7H,2,4,6,8H2,(H2,17,20)(H,18,21)
InChIKeyYVFSXNWSBGMSSC-UHFFFAOYSA-N
XLogP2.89
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.89
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-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 675863) is 2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CCCC2.
What is the InChIKey of 2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is YVFSXNWSBGMSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c17-14(20)13-10-6-2-4-8-12(10)24-16(13)18-15(21)9-5-1-3-7-11(9)19(22)23/h1,3,5,7H,2,4,6,8H2,(H2,17,20)(H,18,21).
What are the key properties of 2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 345.38 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 675863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).