N-cyclopropyl-2-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide

C22H20N4O4S — CID 27624771

IUPACN-cyclopropyl-2-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
SMILESCc1c(NC(=O)CSc2cc(C(=O)NC3CC3)c3ccccc3n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H20N4O4S/c1-13-17(7-4-8-19(13)26(29)30)24-20(27)12-31-21-11-16(22(28)23-14-9-10-14)15-5-2-3-6-18(15)25-21/h2-8,11,14H,9-10,12H2,1H3,(H,23,28)(H,24,27)
InChIKeyPQRNTQFJAWNDBP-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.07
Rot. Bonds7

About N-cyclopropyl-2-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide

N-cyclopropyl-2-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide (PubChem CID 27624771) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is N-cyclopropyl-2-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
PubChem CID27624771
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC NameN-cyclopropyl-2-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
SMILESCc1c(NC(=O)CSc2cc(C(=O)NC3CC3)c3ccccc3n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H20N4O4S/c1-13-17(7-4-8-19(13)26(29)30)24-20(27)12-31-21-11-16(22(28)23-14-9-10-14)15-5-2-3-6-18(15)25-21/h2-8,11,14H,9-10,12H2,1H3,(H,23,28)(H,24,27)
InChIKeyPQRNTQFJAWNDBP-UHFFFAOYSA-N
XLogP4.07
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.07
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-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 39006337
N-cyclopropyl-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 27624686
N-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 17413281
2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-N-cyclopropylquinoline-4-carboxamide
CID 27624413
N-cyclopropyl-2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 46645921
N-(2-methyl-3-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 35688574
N-cyclopropyl-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 27626666
N-(2-methyl-3-nitrophenyl)-2-[4-oxo-3-(3-phenylpropyl)quinazolin-2-yl]sulfanylacetamide
CID 29460804
N-cyclopropyl-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 46645988
N-cyclopropyl-2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 27625913
2-(2-chlorophenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 2498766
2-(4-cyano-4-methylpentyl)sulfanyl-N-cyclopropylquinoline-4-carboxamide
CID 71864722

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide?
The IUPAC name of N-cyclopropyl-2-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide (CID 27624771) is N-cyclopropyl-2-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-2-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide?
The canonical SMILES for N-cyclopropyl-2-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide is Cc1c(NC(=O)CSc2cc(C(=O)NC3CC3)c3ccccc3n2)cccc1[N+](=O)[O-].
What is the InChIKey of N-cyclopropyl-2-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide?
The InChIKey is PQRNTQFJAWNDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-13-17(7-4-8-19(13)26(29)30)24-20(27)12-31-21-11-16(22(28)23-14-9-10-14)15-5-2-3-6-18(15)25-21/h2-8,11,14H,9-10,12H2,1H3,(H,23,28)(H,24,27).
What are the key properties of N-cyclopropyl-2-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide?
N-cyclopropyl-2-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 4.07, 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-methyl-3-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide is sourced from PubChem (CID 27624771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).