2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide

C26H29N3O5S — CID 42584878

IUPAC2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
SMILESCOc1ccc(C(=O)CSc2nc3cc(C(=O)NC(C)C)ccc3c(=O)n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C26H29N3O5S/c1-16(2)27-24(31)18-8-11-21-22(13-18)28-26(29(25(21)32)14-20-5-4-12-34-20)35-15-23(30)17-6-9-19(33-3)10-7-17/h6-11,13,16,20H,4-5,12,14-15H2,1-3H3,(H,27,31)/t20-/m0/s1
InChIKeyAZIJSEYBESQJLA-FQEVSTJZSA-N
MW495.60 g/mol
LogP3.70
Rot. Bonds9

About 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide

2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide (PubChem CID 42584878) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
PubChem CID42584878
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
SMILESCOc1ccc(C(=O)CSc2nc3cc(C(=O)NC(C)C)ccc3c(=O)n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C26H29N3O5S/c1-16(2)27-24(31)18-8-11-21-22(13-18)28-26(29(25(21)32)14-20-5-4-12-34-20)35-15-23(30)17-6-9-19(33-3)10-7-17/h6-11,13,16,20H,4-5,12,14-15H2,1-3H3,(H,27,31)/t20-/m0/s1
InChIKeyAZIJSEYBESQJLA-FQEVSTJZSA-N
XLogP3.70
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
CID 98260586
methyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate
CID 92707017
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284369
2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
CID 42585003
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
CID 50759848
N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284253
methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 7849296
methyl 4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-(2-oxo-2-propan-2-yloxyethyl)sulfanylquinazoline-7-carboxylate
CID 7849223
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-ylquinazoline-7-carboxamide
CID 50806615
2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 7739363
methyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 7849277
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4805171

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide?
The IUPAC name of 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide (CID 42584878) is 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide is COc1ccc(C(=O)CSc2nc3cc(C(=O)NC(C)C)ccc3c(=O)n2C[C@@H]2CCCO2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide?
The InChIKey is AZIJSEYBESQJLA-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-16(2)27-24(31)18-8-11-21-22(13-18)28-26(29(25(21)32)14-20-5-4-12-34-20)35-15-23(30)17-6-9-19(33-3)10-7-17/h6-11,13,16,20H,4-5,12,14-15H2,1-3H3,(H,27,31)/t20-/m0/s1.
What are the key properties of 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide?
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide has a molecular weight of 495.60 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide is sourced from PubChem (CID 42584878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).