3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide

C26H30N4O4S — CID 92694655

IUPAC3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide
SMILESO=C(CCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2ccccc2c1=O)NCCc1ccccc1
InChIInChI=1S/C26H30N4O4S/c31-23(27-14-12-19-7-2-1-3-8-19)13-15-30-25(33)21-10-4-5-11-22(21)29-26(30)35-18-24(32)28-17-20-9-6-16-34-20/h1-5,7-8,10-11,20H,6,9,12-18H2,(H,27,31)(H,28,32)/t20-/m0/s1
InChIKeyDWIFORGUSUCHHN-FQEVSTJZSA-N
MW494.62 g/mol
LogP2.53
Rot. Bonds11

About 3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide

3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide (PubChem CID 92694655) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide
PubChem CID92694655
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide
SMILESO=C(CCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2ccccc2c1=O)NCCc1ccccc1
InChIInChI=1S/C26H30N4O4S/c31-23(27-14-12-19-7-2-1-3-8-19)13-15-30-25(33)21-10-4-5-11-22(21)29-26(30)35-18-24(32)28-17-20-9-6-16-34-20/h1-5,7-8,10-11,20H,6,9,12-18H2,(H,27,31)(H,28,32)/t20-/m0/s1
InChIKeyDWIFORGUSUCHHN-FQEVSTJZSA-N
XLogP2.53
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-2-phenylacetamide
CID 40782962
N-(oxolan-2-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2947527
3-(2-methyl-4-oxoquinazolin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 36994619
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2080808
6-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]hexanamide
CID 92907177
4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 92694666
4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
CID 22589632
N'-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)butanediamide
CID 7303399
6-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)hexanamide
CID 22589599
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylquinazolin-3-yl]propanamide
CID 6616232
4-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
CID 22589626

Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide (CID 92694655) is 3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide is O=C(CCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2ccccc2c1=O)NCCc1ccccc1.
What is the InChIKey of 3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide?
The InChIKey is DWIFORGUSUCHHN-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30N4O4S/c31-23(27-14-12-19-7-2-1-3-8-19)13-15-30-25(33)21-10-4-5-11-22(21)29-26(30)35-18-24(32)28-17-20-9-6-16-34-20/h1-5,7-8,10-11,20H,6,9,12-18H2,(H,27,31)(H,28,32)/t20-/m0/s1.
What are the key properties of 3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide?
3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide has a molecular weight of 494.62 g/mol, XLogP of 2.53, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 92694655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).