N-cyclopropyl-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide

C21H18N4O4S — CID 39006337

IUPACN-cyclopropyl-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
SMILESO=C(CSc1cc(C(=O)NC2CC2)c2ccccc2n1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H18N4O4S/c26-19(23-17-7-3-4-8-18(17)25(28)29)12-30-20-11-15(21(27)22-13-9-10-13)14-5-1-2-6-16(14)24-20/h1-8,11,13H,9-10,12H2,(H,22,27)(H,23,26)
InChIKeyWLKSCQHGCQOHGM-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.77
Rot. Bonds7

About N-cyclopropyl-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide

N-cyclopropyl-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide (PubChem CID 39006337) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-cyclopropyl-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
PubChem CID39006337
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC NameN-cyclopropyl-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
SMILESO=C(CSc1cc(C(=O)NC2CC2)c2ccccc2n1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H18N4O4S/c26-19(23-17-7-3-4-8-18(17)25(28)29)12-30-20-11-15(21(27)22-13-9-10-13)14-5-1-2-6-16(14)24-20/h1-8,11,13H,9-10,12H2,(H,22,27)(H,23,26)
InChIKeyWLKSCQHGCQOHGM-UHFFFAOYSA-N
XLogP3.77
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-cyclopropyl-2-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 27624771
N-cyclopropyl-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 27624686
2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-N-cyclopropylquinoline-4-carboxamide
CID 27624413
N-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 17413281
N-cyclopropyl-2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 46645921
N-cyclopropyl-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 27626666
N-(2-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329962
N-cyclopropyl-2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 27625913
N-cyclopropyl-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 46645988
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 3138497
N-[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-4-yl]benzamide
CID 33102987
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 2879195

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide?
The IUPAC name of N-cyclopropyl-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide (CID 39006337) is N-cyclopropyl-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide?
The canonical SMILES for N-cyclopropyl-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide is O=C(CSc1cc(C(=O)NC2CC2)c2ccccc2n1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-cyclopropyl-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide?
The InChIKey is WLKSCQHGCQOHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c26-19(23-17-7-3-4-8-18(17)25(28)29)12-30-20-11-15(21(27)22-13-9-10-13)14-5-1-2-6-16(14)24-20/h1-8,11,13H,9-10,12H2,(H,22,27)(H,23,26).
What are the key properties of N-cyclopropyl-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide?
N-cyclopropyl-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide has a molecular weight of 422.47 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide is sourced from PubChem (CID 39006337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).