ethyl N-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate

C21H21N3O4S — CID 7265094

IUPACethyl N-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(C)cc1
InChIInChI=1S/C21H21N3O4S/c1-3-28-21(27)23-18(25)13-29-20-22-17-7-5-4-6-16(17)19(26)24(20)12-15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3,(H,23,25,27)
InChIKeyYGHIPPDMRGPZJC-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.12
Rot. Bonds6

About ethyl N-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate

ethyl N-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate (PubChem CID 7265094) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is ethyl N-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
PubChem CID7265094
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Nameethyl N-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(C)cc1
InChIInChI=1S/C21H21N3O4S/c1-3-28-21(27)23-18(25)13-29-20-22-17-7-5-4-6-16(17)19(26)24(20)12-15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3,(H,23,25,27)
InChIKeyYGHIPPDMRGPZJC-UHFFFAOYSA-N
XLogP3.12
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 2609124
ethyl N-[2-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 18278755
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
ethyl 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2618905
N-(5-chloro-2-pyridinyl)-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16569776
ethyl N-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 2635460
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7265656
2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 16504045
ethyl N-[2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 7418989
ethyl N-[2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 7456479
3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 7265161

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate?
The IUPAC name of ethyl N-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate (CID 7265094) is ethyl N-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate?
The canonical SMILES for ethyl N-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate is CCOC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(C)cc1.
What is the InChIKey of ethyl N-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate?
The InChIKey is YGHIPPDMRGPZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-28-21(27)23-18(25)13-29-20-22-17-7-5-4-6-16(17)19(26)24(20)12-15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3,(H,23,25,27).
What are the key properties of ethyl N-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate?
ethyl N-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate has a molecular weight of 411.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate is sourced from PubChem (CID 7265094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).