N-(4-fluorophenyl)-2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

C25H27FN2O2S2 — CID 4101117

IUPACN-(4-fluorophenyl)-2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCSc1sc(C)cc1C1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C25H27FN2O2S2/c1-13-10-17(24(31-5)32-13)21-20(23(30)28-16-8-6-15(26)7-9-16)14(2)27-18-11-25(3,4)12-19(29)22(18)21/h6-10,21,27H,11-12H2,1-5H3,(H,28,30)
InChIKeySBARLWKQAMBIBA-UHFFFAOYSA-N
MW470.64 g/mol
LogP6.16
Rot. Bonds4

About N-(4-fluorophenyl)-2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

N-(4-fluorophenyl)-2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 4101117) has the molecular formula C25H27FN2O2S2 and a molecular weight of 470.64 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID4101117
Molecular FormulaC25H27FN2O2S2
Molecular Weight470.64 g/mol
Exact Mass470.15
IUPAC NameN-(4-fluorophenyl)-2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCSc1sc(C)cc1C1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C25H27FN2O2S2/c1-13-10-17(24(31-5)32-13)21-20(23(30)28-16-8-6-15(26)7-9-16)14(2)27-18-11-25(3,4)12-19(29)22(18)21/h6-10,21,27H,11-12H2,1-5H3,(H,28,30)
InChIKeySBARLWKQAMBIBA-UHFFFAOYSA-N
XLogP6.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 4101117) is N-(4-fluorophenyl)-2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is CSc1sc(C)cc1C1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of N-(4-fluorophenyl)-2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is SBARLWKQAMBIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O2S2/c1-13-10-17(24(31-5)32-13)21-20(23(30)28-16-8-6-15(26)7-9-16)14(2)27-18-11-25(3,4)12-19(29)22(18)21/h6-10,21,27H,11-12H2,1-5H3,(H,28,30).
What are the key properties of N-(4-fluorophenyl)-2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
N-(4-fluorophenyl)-2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 470.64 g/mol, XLogP of 6.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 4101117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).