N-[[(2S)-oxolan-2-yl]methyl]-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide

C27H25N3O4S — CID 41101843

IUPACN-[[(2S)-oxolan-2-yl]methyl]-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1)NC[C@@H]1CCCO1
InChIInChI=1S/C27H25N3O4S/c31-25(28-17-22-9-6-16-33-22)18-35-27-29-24-11-5-4-10-23(24)26(32)30(27)19-12-14-21(15-13-19)34-20-7-2-1-3-8-20/h1-5,7-8,10-15,22H,6,9,16-18H2,(H,28,31)/t22-/m0/s1
InChIKeyAYKYPABMQPKTBM-QFIPXVFZSA-N
MW487.58 g/mol
LogP4.57
Rot. Bonds8

About N-[[(2S)-oxolan-2-yl]methyl]-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide

N-[[(2S)-oxolan-2-yl]methyl]-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 41101843) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is N-[[(2S)-oxolan-2-yl]methyl]-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[[(2S)-oxolan-2-yl]methyl]-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide
PubChem CID41101843
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC NameN-[[(2S)-oxolan-2-yl]methyl]-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1)NC[C@@H]1CCCO1
InChIInChI=1S/C27H25N3O4S/c31-25(28-17-22-9-6-16-33-22)18-35-27-29-24-11-5-4-10-23(24)26(32)30(27)19-12-14-21(15-13-19)34-20-7-2-1-3-8-20/h1-5,7-8,10-15,22H,6,9,16-18H2,(H,28,31)/t22-/m0/s1
InChIKeyAYKYPABMQPKTBM-QFIPXVFZSA-N
XLogP4.57
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(oxolan-2-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2947527
N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide
CID 46370314
N-(oxolan-2-ylmethyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 2999669
N-ethyl-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide
CID 2545587
2-[3-(2,5-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 42805916
N-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-2-phenylacetamide
CID 40782962
2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 23736982
3-(4-ethoxyphenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 7821490
3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide
CID 92694655
N-[[(2S)-oxolan-2-yl]methyl]-2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 983919
2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide
CID 1176582
N-(2-chlorophenyl)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide
CID 2109363

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide (CID 41101843) is N-[[(2S)-oxolan-2-yl]methyl]-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[[(2S)-oxolan-2-yl]methyl]-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[[(2S)-oxolan-2-yl]methyl]-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1)NC[C@@H]1CCCO1.
What is the InChIKey of N-[[(2S)-oxolan-2-yl]methyl]-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is AYKYPABMQPKTBM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25N3O4S/c31-25(28-17-22-9-6-16-33-22)18-35-27-29-24-11-5-4-10-23(24)26(32)30(27)19-12-14-21(15-13-19)34-20-7-2-1-3-8-20/h1-5,7-8,10-15,22H,6,9,16-18H2,(H,28,31)/t22-/m0/s1.
What are the key properties of N-[[(2S)-oxolan-2-yl]methyl]-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide?
N-[[(2S)-oxolan-2-yl]methyl]-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 487.58 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-oxolan-2-yl]methyl]-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 41101843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).