2-[[2-(4-ethoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide

C29H27N3O3S — CID 2151697

IUPAC2-[[2-(4-ethoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCCOc1ccc(-c2nc3c(c(SCC(=O)N(C)c4ccccc4)n2)Cc2cccc(C)c2O3)cc1
InChIInChI=1S/C29H27N3O3S/c1-4-34-23-15-13-20(14-16-23)27-30-28-24(17-21-10-8-9-19(2)26(21)35-28)29(31-27)36-18-25(33)32(3)22-11-6-5-7-12-22/h5-16H,4,17-18H2,1-3H3
InChIKeyQITUJWJAPPNTDA-UHFFFAOYSA-N
MW497.62 g/mol
LogP6.30
Rot. Bonds7

About 2-[[2-(4-ethoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide

2-[[2-(4-ethoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide (PubChem CID 2151697) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-[[2-(4-ethoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[[2-(4-ethoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide
PubChem CID2151697
Molecular FormulaC29H27N3O3S
Molecular Weight497.62 g/mol
Exact Mass497.18
IUPAC Name2-[[2-(4-ethoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCCOc1ccc(-c2nc3c(c(SCC(=O)N(C)c4ccccc4)n2)Cc2cccc(C)c2O3)cc1
InChIInChI=1S/C29H27N3O3S/c1-4-34-23-15-13-20(14-16-23)27-30-28-24(17-21-10-8-9-19(2)26(21)35-28)29(31-27)36-18-25(33)32(3)22-11-6-5-7-12-22/h5-16H,4,17-18H2,1-3H3
InChIKeyQITUJWJAPPNTDA-UHFFFAOYSA-N
XLogP6.30
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(4-ethoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-ethoxyphenyl)-4-ethylsulfanyl-9-methyl-5H-chromeno[2,3-d]pyrimidine
CID 20874842
2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 2150183
2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2150424
2-[[9-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 2136794
2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 2135144
4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine
CID 2151692
N-(2-chlorophenyl)-2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 20874833
4-benzylsulfanyl-2-(4-ethoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidine
CID 2151685
4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine
CID 20874732
N-(3-methylsulfanylphenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2150416
2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 18560595
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 112783979

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[[2-(4-ethoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide (CID 2151697) is 2-[[2-(4-ethoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[[2-(4-ethoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[[2-(4-ethoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide is CCOc1ccc(-c2nc3c(c(SCC(=O)N(C)c4ccccc4)n2)Cc2cccc(C)c2O3)cc1.
What is the InChIKey of 2-[[2-(4-ethoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The InChIKey is QITUJWJAPPNTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-4-34-23-15-13-20(14-16-23)27-30-28-24(17-21-10-8-9-19(2)26(21)35-28)29(31-27)36-18-25(33)32(3)22-11-6-5-7-12-22/h5-16H,4,17-18H2,1-3H3.
What are the key properties of 2-[[2-(4-ethoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide?
2-[[2-(4-ethoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide has a molecular weight of 497.62 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 2151697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).