2-[(4-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide

C26H31N3O3S — CID 50806605

IUPAC2-[(4-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
SMILESCc1ccc(CSc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2CC2CCCO2)cc1
InChIInChI=1S/C26H31N3O3S/c1-17(2)14-27-24(30)20-10-11-22-23(13-20)28-26(33-16-19-8-6-18(3)7-9-19)29(25(22)31)15-21-5-4-12-32-21/h6-11,13,17,21H,4-5,12,14-16H2,1-3H3,(H,27,30)
InChIKeyVFBYCZOKOOWUPI-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.56
Rot. Bonds8

About 2-[(4-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide

2-[(4-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide (PubChem CID 50806605) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
PubChem CID50806605
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
SMILESCc1ccc(CSc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2CC2CCCO2)cc1
InChIInChI=1S/C26H31N3O3S/c1-17(2)14-27-24(30)20-10-11-22-23(13-20)28-26(33-16-19-8-6-18(3)7-9-19)29(25(22)31)15-21-5-4-12-32-21/h6-11,13,17,21H,4-5,12,14-16H2,1-3H3,(H,27,30)
InChIKeyVFBYCZOKOOWUPI-UHFFFAOYSA-N
XLogP4.56
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide with MolForge

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Related Compounds

2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
CID 42585003
7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7739354
2-benzylsulfanyl-N-(2-methoxyethyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxamide
CID 92893254
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxamide
CID 97289175
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284386
methyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate
CID 92707017
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-ylquinazoline-7-carboxamide
CID 50806615
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
CID 98260586
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
CID 42584878
N-[(4-methylphenyl)methyl]-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515362
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
methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 41085334

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide (CID 50806605) is 2-[(4-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide is Cc1ccc(CSc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2CC2CCCO2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide?
The InChIKey is VFBYCZOKOOWUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-17(2)14-27-24(30)20-10-11-22-23(13-20)28-26(33-16-19-8-6-18(3)7-9-19)29(25(22)31)15-21-5-4-12-32-21/h6-11,13,17,21H,4-5,12,14-16H2,1-3H3,(H,27,30).
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide?
2-[(4-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide has a molecular weight of 465.62 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide is sourced from PubChem (CID 50806605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).