N-(4-nitrophenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

C15H14N2O3S — CID 3982635

IUPACN-(4-nitrophenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1scc2c1CCCC2
InChIInChI=1S/C15H14N2O3S/c18-15(14-13-4-2-1-3-10(13)9-21-14)16-11-5-7-12(8-6-11)17(19)20/h5-9H,1-4H2,(H,16,18)
InChIKeyKLQPSJUIBCHSMF-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.79
Rot. Bonds3

About N-(4-nitrophenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

N-(4-nitrophenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (PubChem CID 3982635) has the molecular formula C15H14N2O3S and a molecular weight of 302.35 g/mol. Its IUPAC name is N-(4-nitrophenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
PubChem CID3982635
Molecular FormulaC15H14N2O3S
Molecular Weight302.35 g/mol
Exact Mass302.07
IUPAC NameN-(4-nitrophenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1scc2c1CCCC2
InChIInChI=1S/C15H14N2O3S/c18-15(14-13-4-2-1-3-10(13)9-21-14)16-11-5-7-12(8-6-11)17(19)20/h5-9H,1-4H2,(H,16,18)
InChIKeyKLQPSJUIBCHSMF-UHFFFAOYSA-N
XLogP3.79
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 3324049
N-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide
CID 1468297
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
4-(aminomethyl)-N-(4-nitrophenyl)benzamide
CID 43426870
potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid
CID 54607027
2-amino-N-(4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 62788018
3,4,5-trihydroxy-N-(4-nitrophenyl)benzamide
CID 10541486
1-cyano-N-(4-nitrophenyl)formamide
CID 10607728
N-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 166384186
1-amino-N-(4-nitrophenyl)cyclobutane-1-carboxamide
CID 81179172
N-(2,3-dihydro-1H-inden-5-yl)-2-(4-nitrophenyl)acetamide
CID 9398234
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-nitrobenzamide
CID 7657972

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The IUPAC name of N-(4-nitrophenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (CID 3982635) is N-(4-nitrophenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.
What is the SMILES notation for N-(4-nitrophenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The canonical SMILES for N-(4-nitrophenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)c1scc2c1CCCC2.
What is the InChIKey of N-(4-nitrophenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The InChIKey is KLQPSJUIBCHSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c18-15(14-13-4-2-1-3-10(13)9-21-14)16-11-5-7-12(8-6-11)17(19)20/h5-9H,1-4H2,(H,16,18).
What are the key properties of N-(4-nitrophenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
N-(4-nitrophenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide has a molecular weight of 302.35 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 3982635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).