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

C23H22N4O4S — CID 46645921

IUPACN-cyclopropyl-2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
SMILESCOc1ccc(NC(=O)NC(=O)CSc2cc(C(=O)NC3CC3)c3ccccc3n2)cc1
InChIInChI=1S/C23H22N4O4S/c1-31-16-10-8-15(9-11-16)25-23(30)27-20(28)13-32-21-12-18(22(29)24-14-6-7-14)17-4-2-3-5-19(17)26-21/h2-5,8-12,14H,6-7,13H2,1H3,(H,24,29)(H2,25,27,28,30)
InChIKeyXFWRIHQYCMBWAX-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.58
Rot. Bonds7

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

N-cyclopropyl-2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide (PubChem CID 46645921) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-cyclopropyl-2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
PubChem CID46645921
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC NameN-cyclopropyl-2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
SMILESCOc1ccc(NC(=O)NC(=O)CSc2cc(C(=O)NC3CC3)c3ccccc3n2)cc1
InChIInChI=1S/C23H22N4O4S/c1-31-16-10-8-15(9-11-16)25-23(30)27-20(28)13-32-21-12-18(22(29)24-14-6-7-14)17-4-2-3-5-19(17)26-21/h2-5,8-12,14H,6-7,13H2,1H3,(H,24,29)(H2,25,27,28,30)
InChIKeyXFWRIHQYCMBWAX-UHFFFAOYSA-N
XLogP3.58
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-2-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylquinoline-4-carboxamide
CID 46645979
N-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 17413281
N-cyclopropyl-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 27624686
N-cyclopropyl-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 27626666
N-cyclopropyl-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 39006337
N-cyclopropyl-2-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 27624771
2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-N-cyclopropylquinoline-4-carboxamide
CID 27624413
2-acridin-9-ylsulfanyl-N-(phenylcarbamoyl)acetamide
CID 12840972
2-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide
CID 46646085
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-(2,4-dimethoxyphenyl)-N-[4-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]cyclohexyl]quinoline-4-carboxamide
CID 3575528

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide?
The IUPAC name of N-cyclopropyl-2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide (CID 46645921) is N-cyclopropyl-2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide?
The canonical SMILES for N-cyclopropyl-2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide is COc1ccc(NC(=O)NC(=O)CSc2cc(C(=O)NC3CC3)c3ccccc3n2)cc1.
What is the InChIKey of N-cyclopropyl-2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide?
The InChIKey is XFWRIHQYCMBWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-31-16-10-8-15(9-11-16)25-23(30)27-20(28)13-32-21-12-18(22(29)24-14-6-7-14)17-4-2-3-5-19(17)26-21/h2-5,8-12,14H,6-7,13H2,1H3,(H,24,29)(H2,25,27,28,30).
What are the key properties of N-cyclopropyl-2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide?
N-cyclopropyl-2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide is sourced from PubChem (CID 46645921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).