2-[4-(2-fluoro-8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propylcarbamic acid

C23H21FN2O4S — CID 118194188

IUPAC2-[4-(2-fluoro-8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propylcarbamic acid
SMILESCOc1cc(C)c2[nH]c(=O)c3sc(F)cc3c2c1-c1ccc(C(C)CNC(=O)O)cc1
InChIInChI=1S/C23H21FN2O4S/c1-11-8-16(30-3)18(14-6-4-13(5-7-14)12(2)10-25-23(28)29)19-15-9-17(24)31-21(15)22(27)26-20(11)19/h4-9,12,25H,10H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyVPBLHXJQTXRYSW-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.24
Rot. Bonds5

About 2-[4-(2-fluoro-8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propylcarbamic acid

2-[4-(2-fluoro-8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propylcarbamic acid (PubChem CID 118194188) has the molecular formula C23H21FN2O4S and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[4-(2-fluoro-8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propylcarbamic acid.

Molecular Properties

Compound Name2-[4-(2-fluoro-8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propylcarbamic acid
PubChem CID118194188
Molecular FormulaC23H21FN2O4S
Molecular Weight440.50 g/mol
Exact Mass440.12
IUPAC Name2-[4-(2-fluoro-8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propylcarbamic acid
SMILESCOc1cc(C)c2[nH]c(=O)c3sc(F)cc3c2c1-c1ccc(C(C)CNC(=O)O)cc1
InChIInChI=1S/C23H21FN2O4S/c1-11-8-16(30-3)18(14-6-4-13(5-7-14)12(2)10-25-23(28)29)19-15-9-17(24)31-21(15)22(27)26-20(11)19/h4-9,12,25H,10H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyVPBLHXJQTXRYSW-UHFFFAOYSA-N
XLogP5.24
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-(2-fluoro-8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propylcarbamic acid with MolForge

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Related Compounds

9-[4-[(2R)-1-aminopropan-2-yl]phenyl]-2-fluoro-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 118234953
tert-butyl N-[2-[4-(6-methoxy-3,8-dimethyl-2-oxo-1H-quinolin-5-yl)phenyl]propyl]carbamate
CID 175288326
tert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[f][1,7]naphthyridin-10-yl)phenyl]propyl]carbamate
CID 171549962
tert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[c][2,6]naphthyridin-10-yl)phenyl]propyl]carbamate
CID 171549918
9-[4-[4-(dimethylamino)butan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
CID 67450415
tert-butyl N-[2-[4-(6-chloro-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate
CID 67450206
tert-butyl N-[(2R)-2-[2-fluoro-4-(8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate
CID 67448685
2-[4-(8-methoxy-6-methyl-4-oxo-5H-thieno[3,4-c]quinolin-9-yl)phenyl]propyl carbamate
CID 175377752
9-[4-(1-aminopropyl)phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
CID 67447177
9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
CID 67452462
1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-methoxy-4-methyl-5H-phenanthridin-6-one;hydrochloride
CID 175751761
9-(4-ethyl-3-fluorophenyl)-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
CID 123731582

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propylcarbamic acid?
The IUPAC name of 2-[4-(2-fluoro-8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propylcarbamic acid (CID 118194188) is 2-[4-(2-fluoro-8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propylcarbamic acid.
What is the SMILES notation for 2-[4-(2-fluoro-8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propylcarbamic acid?
The canonical SMILES for 2-[4-(2-fluoro-8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propylcarbamic acid is COc1cc(C)c2[nH]c(=O)c3sc(F)cc3c2c1-c1ccc(C(C)CNC(=O)O)cc1.
What is the InChIKey of 2-[4-(2-fluoro-8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propylcarbamic acid?
The InChIKey is VPBLHXJQTXRYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4S/c1-11-8-16(30-3)18(14-6-4-13(5-7-14)12(2)10-25-23(28)29)19-15-9-17(24)31-21(15)22(27)26-20(11)19/h4-9,12,25H,10H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 2-[4-(2-fluoro-8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propylcarbamic acid?
2-[4-(2-fluoro-8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propylcarbamic acid has a molecular weight of 440.50 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propylcarbamic acid is sourced from PubChem (CID 118194188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).