1-cyclopropyl-6,7-dihydroxy-N-methylsulfanyl-4-oxoquinoline-3-carboxamide

C14H14N2O4S — CID 123629000

IUPAC1-cyclopropyl-6,7-dihydroxy-N-methylsulfanyl-4-oxoquinoline-3-carboxamide
SMILESCSNC(=O)c1cn(C2CC2)c2cc(O)c(O)cc2c1=O
InChIInChI=1S/C14H14N2O4S/c1-21-15-14(20)9-6-16(7-2-3-7)10-5-12(18)11(17)4-8(10)13(9)19/h4-7,17-18H,2-3H2,1H3,(H,15,20)
InChIKeyWXJFXBDSPQBDRW-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.76
Rot. Bonds3

About 1-cyclopropyl-6,7-dihydroxy-N-methylsulfanyl-4-oxoquinoline-3-carboxamide

1-cyclopropyl-6,7-dihydroxy-N-methylsulfanyl-4-oxoquinoline-3-carboxamide (PubChem CID 123629000) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 1-cyclopropyl-6,7-dihydroxy-N-methylsulfanyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-6,7-dihydroxy-N-methylsulfanyl-4-oxoquinoline-3-carboxamide
PubChem CID123629000
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name1-cyclopropyl-6,7-dihydroxy-N-methylsulfanyl-4-oxoquinoline-3-carboxamide
SMILESCSNC(=O)c1cn(C2CC2)c2cc(O)c(O)cc2c1=O
InChIInChI=1S/C14H14N2O4S/c1-21-15-14(20)9-6-16(7-2-3-7)10-5-12(18)11(17)4-8(10)13(9)19/h4-7,17-18H,2-3H2,1H3,(H,15,20)
InChIKeyWXJFXBDSPQBDRW-UHFFFAOYSA-N
XLogP1.76
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-1-cyclopropyl-6,7-difluoroquinolin-4-one
CID 59099816
6,7-dichloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 13385164
6-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22277610
1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-N-propan-2-ylquinoline-3-carboxamide
CID 46861228
1-cyclopropyl-6,7-dihydroxy-5-methyl-4-oxo-N-propylquinoline-3-carboxamide;propane
CID 144618072
7-amino-6-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 70462339
N-[(4-chlorophenyl)methyl]-1-cyclopropyl-6-methyl-4-oxoquinoline-3-carboxamide;ethane
CID 142006209
2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]acetic acid
CID 23117753
7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 19807250
2-[(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)amino]ethylazanium
CID 118985532
(3-acetyl-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl) trifluoromethanesulfonate
CID 20619484
1-cyclobutyl-7-(cyclobutylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 3009588

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6,7-dihydroxy-N-methylsulfanyl-4-oxoquinoline-3-carboxamide?
The IUPAC name of 1-cyclopropyl-6,7-dihydroxy-N-methylsulfanyl-4-oxoquinoline-3-carboxamide (CID 123629000) is 1-cyclopropyl-6,7-dihydroxy-N-methylsulfanyl-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-cyclopropyl-6,7-dihydroxy-N-methylsulfanyl-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-cyclopropyl-6,7-dihydroxy-N-methylsulfanyl-4-oxoquinoline-3-carboxamide is CSNC(=O)c1cn(C2CC2)c2cc(O)c(O)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-6,7-dihydroxy-N-methylsulfanyl-4-oxoquinoline-3-carboxamide?
The InChIKey is WXJFXBDSPQBDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-21-15-14(20)9-6-16(7-2-3-7)10-5-12(18)11(17)4-8(10)13(9)19/h4-7,17-18H,2-3H2,1H3,(H,15,20).
What are the key properties of 1-cyclopropyl-6,7-dihydroxy-N-methylsulfanyl-4-oxoquinoline-3-carboxamide?
1-cyclopropyl-6,7-dihydroxy-N-methylsulfanyl-4-oxoquinoline-3-carboxamide has a molecular weight of 306.34 g/mol, XLogP of 1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6,7-dihydroxy-N-methylsulfanyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 123629000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).