ethyl N-[2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate

C21H21N3O4S — CID 7418989

IUPACethyl N-[2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1C
InChIInChI=1S/C21H21N3O4S/c1-4-28-21(27)23-18(25)12-29-20-22-16-10-6-5-9-15(16)19(26)24(20)17-11-7-8-13(2)14(17)3/h5-11H,4,12H2,1-3H3,(H,23,25,27)
InChIKeyPDAVOYSZTGUJAH-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.37
Rot. Bonds5

About ethyl N-[2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate

ethyl N-[2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate (PubChem CID 7418989) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is ethyl N-[2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
PubChem CID7418989
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Nameethyl N-[2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1C
InChIInChI=1S/C21H21N3O4S/c1-4-28-21(27)23-18(25)12-29-20-22-16-10-6-5-9-15(16)19(26)24(20)17-11-7-8-13(2)14(17)3/h5-11H,4,12H2,1-3H3,(H,23,25,27)
InChIKeyPDAVOYSZTGUJAH-UHFFFAOYSA-N
XLogP3.37
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl N-[2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 7456479
N-[(2S)-butan-2-yl]-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2693456
N-(2-bromophenyl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2565250
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2699823
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)acetamide
CID 16531355
N-(2-cyanoethyl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4793644
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 2584491
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 24573268
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 46829185
N-[2-(difluoromethoxy)phenyl]-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 35589835
ethyl N-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 2635460
3-(2,3-dimethylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1166489

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate?
The IUPAC name of ethyl N-[2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate (CID 7418989) is ethyl N-[2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate?
The canonical SMILES for ethyl N-[2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate is CCOC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1C.
What is the InChIKey of ethyl N-[2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate?
The InChIKey is PDAVOYSZTGUJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-4-28-21(27)23-18(25)12-29-20-22-16-10-6-5-9-15(16)19(26)24(20)17-11-7-8-13(2)14(17)3/h5-11H,4,12H2,1-3H3,(H,23,25,27).
What are the key properties of ethyl N-[2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate?
ethyl N-[2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate has a molecular weight of 411.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate is sourced from PubChem (CID 7418989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).