(2S)-N-[(4-methoxyphenyl)methyl]-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylpropanamide

C27H27N3O3S — CID 2086283

IUPAC(2S)-N-[(4-methoxyphenyl)methyl]-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C27H27N3O3S/c1-18(21-9-5-4-6-10-21)30-26(32)23-11-7-8-12-24(23)29-27(30)34-19(2)25(31)28-17-20-13-15-22(33-3)16-14-20/h4-16,18-19H,17H2,1-3H3,(H,28,31)/t18-,19-/m0/s1
InChIKeyOVZGRAUHLJUQBP-OALUTQOASA-N
MW473.60 g/mol
LogP4.81
Rot. Bonds8

About (2S)-N-[(4-methoxyphenyl)methyl]-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylpropanamide

(2S)-N-[(4-methoxyphenyl)methyl]-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylpropanamide (PubChem CID 2086283) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is (2S)-N-[(4-methoxyphenyl)methyl]-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(4-methoxyphenyl)methyl]-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylpropanamide
PubChem CID2086283
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name(2S)-N-[(4-methoxyphenyl)methyl]-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C27H27N3O3S/c1-18(21-9-5-4-6-10-21)30-26(32)23-11-7-8-12-24(23)29-27(30)34-19(2)25(31)28-17-20-13-15-22(33-3)16-14-20/h4-16,18-19H,17H2,1-3H3,(H,28,31)/t18-,19-/m0/s1
InChIKeyOVZGRAUHLJUQBP-OALUTQOASA-N
XLogP4.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(4-methoxyphenyl)methyl]-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylpropanamide with MolForge

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 46621558
(2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 8726289
N-benzyl-2-[4-oxo-3-[(1R)-1-phenylethyl]quinazolin-2-yl]sulfanylacetamide
CID 2118284
N-benzyl-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetamide
CID 2118283
(2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 41103974
2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51235207
N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 2897100
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 6543556
(2R)-N-[(2-chlorophenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 8726183
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 51234387
N-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46646864
N-[(4-fluorophenyl)methyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 46618238

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-methoxyphenyl)methyl]-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-[(4-methoxyphenyl)methyl]-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylpropanamide (CID 2086283) is (2S)-N-[(4-methoxyphenyl)methyl]-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(4-methoxyphenyl)methyl]-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(4-methoxyphenyl)methyl]-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylpropanamide is COc1ccc(CNC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2[C@@H](C)c2ccccc2)cc1.
What is the InChIKey of (2S)-N-[(4-methoxyphenyl)methyl]-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylpropanamide?
The InChIKey is OVZGRAUHLJUQBP-OALUTQOASA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-18(21-9-5-4-6-10-21)30-26(32)23-11-7-8-12-24(23)29-27(30)34-19(2)25(31)28-17-20-13-15-22(33-3)16-14-20/h4-16,18-19H,17H2,1-3H3,(H,28,31)/t18-,19-/m0/s1.
What are the key properties of (2S)-N-[(4-methoxyphenyl)methyl]-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylpropanamide?
(2S)-N-[(4-methoxyphenyl)methyl]-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylpropanamide has a molecular weight of 473.60 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-methoxyphenyl)methyl]-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 2086283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).