2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide

C27H24FN3O5S — CID 6616368

IUPAC2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
SMILESO=C(CSc1nc2cc(C(=O)NCC3CCCO3)ccc2c(=O)n1Cc1ccco1)c1ccc(F)cc1
InChIInChI=1S/C27H24FN3O5S/c28-19-8-5-17(6-9-19)24(32)16-37-27-30-23-13-18(25(33)29-14-20-3-1-11-35-20)7-10-22(23)26(34)31(27)15-21-4-2-12-36-21/h2,4-10,12-13,20H,1,3,11,14-16H2,(H,29,33)
InChIKeyYPHPOUTULBCFIH-UHFFFAOYSA-N
MW521.57 g/mol
LogP4.06
Rot. Bonds9

About 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide (PubChem CID 6616368) has the molecular formula C27H24FN3O5S and a molecular weight of 521.57 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
PubChem CID6616368
Molecular FormulaC27H24FN3O5S
Molecular Weight521.57 g/mol
Exact Mass521.14
IUPAC Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
SMILESO=C(CSc1nc2cc(C(=O)NCC3CCCO3)ccc2c(=O)n1Cc1ccco1)c1ccc(F)cc1
InChIInChI=1S/C27H24FN3O5S/c28-19-8-5-17(6-9-19)24(32)16-37-27-30-23-13-18(25(33)29-14-20-3-1-11-35-20)7-10-22(23)26(34)31(27)15-21-4-2-12-36-21/h2,4-10,12-13,20H,1,3,11,14-16H2,(H,29,33)
InChIKeyYPHPOUTULBCFIH-UHFFFAOYSA-N
XLogP4.06
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide with MolForge

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Related Compounds

3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide
CID 92864900
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 22589634
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
CID 50759848
4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98360090
methyl 3-(furan-2-ylmethyl)-2-[[(2S)-oxan-2-yl]methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 7848874
2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxamide
CID 92694693
N,3-bis(furan-2-ylmethyl)-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazoline-7-carboxamide
CID 3244884
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3149137
7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one
CID 17392958
4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 22589729
methyl 3-(furan-2-ylmethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 24521595
N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284253

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide?
The IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide (CID 6616368) is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide is O=C(CSc1nc2cc(C(=O)NCC3CCCO3)ccc2c(=O)n1Cc1ccco1)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide?
The InChIKey is YPHPOUTULBCFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O5S/c28-19-8-5-17(6-9-19)24(32)16-37-27-30-23-13-18(25(33)29-14-20-3-1-11-35-20)7-10-22(23)26(34)31(27)15-21-4-2-12-36-21/h2,4-10,12-13,20H,1,3,11,14-16H2,(H,29,33).
What are the key properties of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide?
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide is sourced from PubChem (CID 6616368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).