N-(2-amino-1-cyclopropylethyl)-5-nitro-1-benzothiophene-2-carboxamide

C14H15N3O3S — CID 119614376

IUPACN-(2-amino-1-cyclopropylethyl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESNCC(NC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C1CC1
InChIInChI=1S/C14H15N3O3S/c15-7-11(8-1-2-8)16-14(18)13-6-9-5-10(17(19)20)3-4-12(9)21-13/h3-6,8,11H,1-2,7,15H2,(H,16,18)
InChIKeyIPUMQRWLBYFAPS-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.28
Rot. Bonds5

About N-(2-amino-1-cyclopropylethyl)-5-nitro-1-benzothiophene-2-carboxamide

N-(2-amino-1-cyclopropylethyl)-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 119614376) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropylethyl)-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropylethyl)-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID119614376
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC NameN-(2-amino-1-cyclopropylethyl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESNCC(NC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C1CC1
InChIInChI=1S/C14H15N3O3S/c15-7-11(8-1-2-8)16-14(18)13-6-9-5-10(17(19)20)3-4-12(9)21-13/h3-6,8,11H,1-2,7,15H2,(H,16,18)
InChIKeyIPUMQRWLBYFAPS-UHFFFAOYSA-N
XLogP2.28
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.28
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

N-(2-amino-1-cyclohexylethyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 119590036
N-(2-amino-1-cyclopropylethyl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 119613670
N-(2-amino-1-cyclopentylethyl)-1-benzothiophene-2-carboxamide
CID 106737595
N-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119586526
N-(2-amino-1-cyclopropylethyl)-5-methyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119615656
N-(2-amino-1-cyclopropylethyl)-2-methoxy-4-nitrobenzamide
CID 104783824
N-(2-amino-1-cyclopentylethyl)-5-nitrothiophene-2-carboxamide
CID 106737535
N-(2-amino-1-cyclopropylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 77058189
N-butyl-5-nitro-1-benzothiophene-2-carboxamide
CID 36710852
CID 131866422
CID 131866422
5-nitro-1-benzothiophene-2-carbonyl chloride
CID 2794619
N-(2-amino-1-cyclohexylethyl)-2-methoxy-5-nitrobenzamide;hydrochloride
CID 119591922

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropylethyl)-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-amino-1-cyclopropylethyl)-5-nitro-1-benzothiophene-2-carboxamide (CID 119614376) is N-(2-amino-1-cyclopropylethyl)-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-amino-1-cyclopropylethyl)-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-amino-1-cyclopropylethyl)-5-nitro-1-benzothiophene-2-carboxamide is NCC(NC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropylethyl)-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is IPUMQRWLBYFAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c15-7-11(8-1-2-8)16-14(18)13-6-9-5-10(17(19)20)3-4-12(9)21-13/h3-6,8,11H,1-2,7,15H2,(H,16,18).
What are the key properties of N-(2-amino-1-cyclopropylethyl)-5-nitro-1-benzothiophene-2-carboxamide?
N-(2-amino-1-cyclopropylethyl)-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 305.36 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropylethyl)-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 119614376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).