4-[(8-fluoro-1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-methoxybenzonitrile

C19H16FN3O2S — CID 145026852

IUPAC4-[(8-fluoro-1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1SNc1cc(F)c2c(c1)cc(C)c(=O)n2C
InChIInChI=1S/C19H16FN3O2S/c1-11-6-13-8-14(9-15(20)18(13)23(2)19(11)24)22-26-17-5-4-12(10-21)7-16(17)25-3/h4-9,22H,1-3H3
InChIKeyWIDMUGNQYGVAMM-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.99
Rot. Bonds4

About 4-[(8-fluoro-1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-methoxybenzonitrile

4-[(8-fluoro-1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-methoxybenzonitrile (PubChem CID 145026852) has the molecular formula C19H16FN3O2S and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-[(8-fluoro-1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(8-fluoro-1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-methoxybenzonitrile
PubChem CID145026852
Molecular FormulaC19H16FN3O2S
Molecular Weight369.42 g/mol
Exact Mass369.09
IUPAC Name4-[(8-fluoro-1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1SNc1cc(F)c2c(c1)cc(C)c(=O)n2C
InChIInChI=1S/C19H16FN3O2S/c1-11-6-13-8-14(9-15(20)18(13)23(2)19(11)24)22-26-17-5-4-12(10-21)7-16(17)25-3/h4-9,22H,1-3H3
InChIKeyWIDMUGNQYGVAMM-UHFFFAOYSA-N
XLogP3.99
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-propan-2-ylbenzonitrile
CID 176970108
3-fluoro-4-(2-methoxyphenyl)sulfanylbenzonitrile
CID 61296343
3-fluoro-4-(1-methyl-2-oxopyrrolidin-3-yl)sulfanylbenzonitrile
CID 71999552
4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile
CID 54934140
(4-cyano-2-methoxyphenyl) 2-(3,4-difluorophenyl)sulfanylacetate
CID 22830348
4-acetyl-3-methoxybenzonitrile
CID 70047109
4-methoxy-3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy]benzonitrile
CID 23441640
3-[(3-fluoro-4-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760137
N-(3,4-difluorophenyl)-3-(3-methyl-2-oxoquinolin-1-yl)propanamide
CID 110680300
3-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethoxy]-4-methylbenzonitrile
CID 109416668
4-methyl-3-propan-2-yloxybenzonitrile
CID 18424073
3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380821

Frequently Asked Questions

What is the IUPAC name of 4-[(8-fluoro-1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-methoxybenzonitrile?
The IUPAC name of 4-[(8-fluoro-1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-methoxybenzonitrile (CID 145026852) is 4-[(8-fluoro-1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(8-fluoro-1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-methoxybenzonitrile?
The canonical SMILES for 4-[(8-fluoro-1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-methoxybenzonitrile is COc1cc(C#N)ccc1SNc1cc(F)c2c(c1)cc(C)c(=O)n2C.
What is the InChIKey of 4-[(8-fluoro-1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-methoxybenzonitrile?
The InChIKey is WIDMUGNQYGVAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2S/c1-11-6-13-8-14(9-15(20)18(13)23(2)19(11)24)22-26-17-5-4-12(10-21)7-16(17)25-3/h4-9,22H,1-3H3.
What are the key properties of 4-[(8-fluoro-1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-methoxybenzonitrile?
4-[(8-fluoro-1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-methoxybenzonitrile has a molecular weight of 369.42 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-fluoro-1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-methoxybenzonitrile is sourced from PubChem (CID 145026852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).