N-cyclopropyl-N-[(4-methylphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide

C20H18N2O3S — CID 32589886

IUPACN-cyclopropyl-N-[(4-methylphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(CN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)C2CC2)cc1
InChIInChI=1S/C20H18N2O3S/c1-13-2-4-14(5-3-13)12-21(16-6-7-16)20(23)19-11-15-10-17(22(24)25)8-9-18(15)26-19/h2-5,8-11,16H,6-7,12H2,1H3
InChIKeyCXTVIRBVEUFCCI-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.92
Rot. Bonds5

About N-cyclopropyl-N-[(4-methylphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide

N-cyclopropyl-N-[(4-methylphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 32589886) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is N-cyclopropyl-N-[(4-methylphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(4-methylphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID32589886
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC NameN-cyclopropyl-N-[(4-methylphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(CN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)C2CC2)cc1
InChIInChI=1S/C20H18N2O3S/c1-13-2-4-14(5-3-13)12-21(16-6-7-16)20(23)19-11-15-10-17(22(24)25)8-9-18(15)26-19/h2-5,8-11,16H,6-7,12H2,1H3
InChIKeyCXTVIRBVEUFCCI-UHFFFAOYSA-N
XLogP4.92
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.92
H-Bond Donors ≤ 50
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

N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 41110089
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
CID 9298236
5-fluoro-N-methyl-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 9396355
N-(2-amino-1-cyclopropylethyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 119614376
5-nitro-1-benzothiophene-2-carbonyl chloride
CID 2794619
CID 131866422
CID 131866422
5-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]furan-2-carboxylic acid
CID 120690672
3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065850
N-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 8572592
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-1-benzothiophene-2-carboxamide
CID 17406719
N-cyclopropyl-N-[(4-methylphenyl)methyl]-4-methylsulfonylbenzamide
CID 32589766
(2R)-2-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]propanamide
CID 99704867

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(4-methylphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-cyclopropyl-N-[(4-methylphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide (CID 32589886) is N-cyclopropyl-N-[(4-methylphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[(4-methylphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[(4-methylphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide is Cc1ccc(CN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)C2CC2)cc1.
What is the InChIKey of N-cyclopropyl-N-[(4-methylphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is CXTVIRBVEUFCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-13-2-4-14(5-3-13)12-21(16-6-7-16)20(23)19-11-15-10-17(22(24)25)8-9-18(15)26-19/h2-5,8-11,16H,6-7,12H2,1H3.
What are the key properties of N-cyclopropyl-N-[(4-methylphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide?
N-cyclopropyl-N-[(4-methylphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 366.44 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(4-methylphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 32589886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).