2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-N-(2-hydroxy-2-phenylethyl)acetamide

C21H23N3O5S — CID 135654138

IUPAC2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-N-(2-hydroxy-2-phenylethyl)acetamide
SMILESCOc1cc2nc(CSCC(=O)NCC(O)c3ccccc3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C21H23N3O5S/c1-28-17-8-14-15(9-18(17)29-2)23-19(24-21(14)27)11-30-12-20(26)22-10-16(25)13-6-4-3-5-7-13/h3-9,16,25H,10-12H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyWUSRIWXIRGJUBZ-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.02
Rot. Bonds9

About 2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-N-(2-hydroxy-2-phenylethyl)acetamide

2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-N-(2-hydroxy-2-phenylethyl)acetamide (PubChem CID 135654138) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-N-(2-hydroxy-2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-N-(2-hydroxy-2-phenylethyl)acetamide
PubChem CID135654138
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-N-(2-hydroxy-2-phenylethyl)acetamide
SMILESCOc1cc2nc(CSCC(=O)NCC(O)c3ccccc3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C21H23N3O5S/c1-28-17-8-14-15(9-18(17)29-2)23-19(24-21(14)27)11-30-12-20(26)22-10-16(25)13-6-4-3-5-7-13/h3-9,16,25H,10-12H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyWUSRIWXIRGJUBZ-UHFFFAOYSA-N
XLogP2.02
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6,7-dimethoxy-2-[[[(1R)-1-phenylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135767367
2-amino-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenylacetamide
CID 137156480
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 55655560
(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(2-methylpropylamino)-2-oxoethyl]azanium
CID 135808677
2-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569219
6,7-dimethoxy-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 135892282
N-(2-amino-2-phenylethyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide;hydrochloride
CID 137163124
2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid
CID 104570586
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-benzylacetamide
CID 847863
2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135415520
2-[3-(2-fluoro-1-hydroxyethyl)phenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 167846202
N-(2-methoxy-2-phenylethyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137303290

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-N-(2-hydroxy-2-phenylethyl)acetamide?
The IUPAC name of 2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-N-(2-hydroxy-2-phenylethyl)acetamide (CID 135654138) is 2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-N-(2-hydroxy-2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-N-(2-hydroxy-2-phenylethyl)acetamide?
The canonical SMILES for 2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-N-(2-hydroxy-2-phenylethyl)acetamide is COc1cc2nc(CSCC(=O)NCC(O)c3ccccc3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-N-(2-hydroxy-2-phenylethyl)acetamide?
The InChIKey is WUSRIWXIRGJUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-28-17-8-14-15(9-18(17)29-2)23-19(24-21(14)27)11-30-12-20(26)22-10-16(25)13-6-4-3-5-7-13/h3-9,16,25H,10-12H2,1-2H3,(H,22,26)(H,23,24,27).
What are the key properties of 2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-N-(2-hydroxy-2-phenylethyl)acetamide?
2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-N-(2-hydroxy-2-phenylethyl)acetamide has a molecular weight of 429.50 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-N-(2-hydroxy-2-phenylethyl)acetamide is sourced from PubChem (CID 135654138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).