N-benzyl-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide

C28H29N3O2S — CID 16531383

IUPACN-benzyl-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
SMILESCc1cccc(-n2c(SCC(=O)N(Cc3ccccc3)C(C)C)nc3ccccc3c2=O)c1C
InChIInChI=1S/C28H29N3O2S/c1-19(2)30(17-22-12-6-5-7-13-22)26(32)18-34-28-29-24-15-9-8-14-23(24)27(33)31(28)25-16-10-11-20(3)21(25)4/h5-16,19H,17-18H2,1-4H3
InChIKeyDYGCJILOXCHDPQ-UHFFFAOYSA-N
MW471.63 g/mol
LogP5.53
Rot. Bonds7

About N-benzyl-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide

N-benzyl-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide (PubChem CID 16531383) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is N-benzyl-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
PubChem CID16531383
Molecular FormulaC28H29N3O2S
Molecular Weight471.63 g/mol
Exact Mass471.20
IUPAC NameN-benzyl-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
SMILESCc1cccc(-n2c(SCC(=O)N(Cc3ccccc3)C(C)C)nc3ccccc3c2=O)c1C
InChIInChI=1S/C28H29N3O2S/c1-19(2)30(17-22-12-6-5-7-13-22)26(32)18-34-28-29-24-15-9-8-14-23(24)27(33)31(28)25-16-10-11-20(3)21(25)4/h5-16,19H,17-18H2,1-4H3
InChIKeyDYGCJILOXCHDPQ-UHFFFAOYSA-N
XLogP5.53
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2699823
N-[(2S)-butan-2-yl]-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2693456
N-(2-cyanoethyl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7418960
3-(2,3-dimethylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1166489
ethyl N-[2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 7418989
(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7419008
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-(1-thiophen-2-ylethyl)acetamide
CID 16531370
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 41325977
2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 3908699
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-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 24573268

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide?
The IUPAC name of N-benzyl-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide (CID 16531383) is N-benzyl-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide.
What is the SMILES notation for N-benzyl-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide?
The canonical SMILES for N-benzyl-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide is Cc1cccc(-n2c(SCC(=O)N(Cc3ccccc3)C(C)C)nc3ccccc3c2=O)c1C.
What is the InChIKey of N-benzyl-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide?
The InChIKey is DYGCJILOXCHDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-19(2)30(17-22-12-6-5-7-13-22)26(32)18-34-28-29-24-15-9-8-14-23(24)27(33)31(28)25-16-10-11-20(3)21(25)4/h5-16,19H,17-18H2,1-4H3.
What are the key properties of N-benzyl-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide?
N-benzyl-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide has a molecular weight of 471.63 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide is sourced from PubChem (CID 16531383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).