1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)urea

C24H22FN3O2S — CID 1462411

IUPAC1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)urea
SMILESCc1cc2cc(CN(Cc3cccs3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1C
InChIInChI=1S/C24H22FN3O2S/c1-15-10-17-12-18(23(29)26-22(17)11-16(15)2)13-28(14-19-6-5-9-31-19)24(30)27-21-8-4-3-7-20(21)25/h3-12H,13-14H2,1-2H3,(H,26,29)(H,27,30)
InChIKeySYXPWATVULGKHI-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.58
Rot. Bonds5

About 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)urea

1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)urea (PubChem CID 1462411) has the molecular formula C24H22FN3O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)urea
PubChem CID1462411
Molecular FormulaC24H22FN3O2S
Molecular Weight435.52 g/mol
Exact Mass435.14
IUPAC Name1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)urea
SMILESCc1cc2cc(CN(Cc3cccs3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1C
InChIInChI=1S/C24H22FN3O2S/c1-15-10-17-12-18(23(29)26-22(17)11-16(15)2)13-28(14-19-6-5-9-31-19)24(30)27-21-8-4-3-7-20(21)25/h3-12H,13-14H2,1-2H3,(H,26,29)(H,27,30)
InChIKeySYXPWATVULGKHI-UHFFFAOYSA-N
XLogP5.58
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)urea (CID 1462411) is 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)urea is Cc1cc2cc(CN(Cc3cccs3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1C.
What is the InChIKey of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)urea?
The InChIKey is SYXPWATVULGKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2S/c1-15-10-17-12-18(23(29)26-22(17)11-16(15)2)13-28(14-19-6-5-9-31-19)24(30)27-21-8-4-3-7-20(21)25/h3-12H,13-14H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)urea?
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)urea has a molecular weight of 435.52 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 1462411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).