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

C17H17N3O4S — CID 45484316

IUPAC4-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCCc2sc(NC(=O)c3ccccc3[N+](=O)[O-])c(C(N)=O)c21
InChIInChI=1S/C17H17N3O4S/c1-9-5-4-8-12-13(9)14(15(18)21)17(25-12)19-16(22)10-6-2-3-7-11(10)20(23)24/h2-3,6-7,9H,4-5,8H2,1H3,(H2,18,21)(H,19,22)
InChIKeyHSZYUHYWUZFHQT-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.45
Rot. Bonds4

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

4-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 45484316) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 4-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name4-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID45484316
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name4-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCCc2sc(NC(=O)c3ccccc3[N+](=O)[O-])c(C(N)=O)c21
InChIInChI=1S/C17H17N3O4S/c1-9-5-4-8-12-13(9)14(15(18)21)17(25-12)19-16(22)10-6-2-3-7-11(10)20(23)24/h2-3,6-7,9H,4-5,8H2,1H3,(H2,18,21)(H,19,22)
InChIKeyHSZYUHYWUZFHQT-UHFFFAOYSA-N
XLogP3.45
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.45
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

6-Methyl-2-(3-nitrobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2853935
N-(2-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 2928882
2-Benzamido-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 678544
2-(3-Methylbenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 690904
2-((4-(1,1-Dimethylethyl)benzoyl)amino)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxamide
CID 984977
6-Methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2852188
tetrahydrobenzothiophene (THBT), 21
CID 4398380
tetrahydrobenzothiophene (THBT), 22
CID 5214710
tetrahydrobenzothiophene (THBT), 23
CID 45484341
tetrahydrobenzothiophene (THBT), 25
CID 45484347
2-({3-Nitro-4-methylbenzoyl}amino)-5-methyl-4-phenylthiophene-3-carboxamide
CID 1014820
4-(4-Tert-butylphenyl)-2-({3-nitrobenzoyl}amino)-5-methylthiophene-3-carboxamide
CID 1225264

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 4-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 45484316) is 4-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 4-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 4-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCCc2sc(NC(=O)c3ccccc3[N+](=O)[O-])c(C(N)=O)c21.
What is the InChIKey of 4-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is HSZYUHYWUZFHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-9-5-4-8-12-13(9)14(15(18)21)17(25-12)19-16(22)10-6-2-3-7-11(10)20(23)24/h2-3,6-7,9H,4-5,8H2,1H3,(H2,18,21)(H,19,22).
What are the key properties of 4-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
4-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 359.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 45484316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).