4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine

C26H22N2O3S — CID 20874732

IUPAC4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine
SMILESCOc1ccc(-c2nc3c(c(SCc4ccccc4)n2)Cc2cccc(OC)c2O3)cc1
InChIInChI=1S/C26H22N2O3S/c1-29-20-13-11-18(12-14-20)24-27-25-21(15-19-9-6-10-22(30-2)23(19)31-25)26(28-24)32-16-17-7-4-3-5-8-17/h3-14H,15-16H2,1-2H3
InChIKeyMGYXGGQRENBSDV-UHFFFAOYSA-N
MW442.54 g/mol
LogP6.15
Rot. Bonds6

About 4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine

4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine (PubChem CID 20874732) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine
PubChem CID20874732
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Name4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine
SMILESCOc1ccc(-c2nc3c(c(SCc4ccccc4)n2)Cc2cccc(OC)c2O3)cc1
InChIInChI=1S/C26H22N2O3S/c1-29-20-13-11-18(12-14-20)24-27-25-21(15-19-9-6-10-22(30-2)23(19)31-25)26(28-24)32-16-17-7-4-3-5-8-17/h3-14H,15-16H2,1-2H3
InChIKeyMGYXGGQRENBSDV-UHFFFAOYSA-N
XLogP6.15
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine 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-({9-Ethoxy-2-phenyl-5H-chromeno[2,3-D]pyrimidin-4-YL}sulfanyl)-N-(4-fluorophenyl)acetamide
CID 2136037
N-Phenyl-2-({2-phenyl-5H-chromeno[2,3-D]pyrimidin-4-YL}sulfanyl)acetamide
CID 6622688
2-({2-Phenyl-5H-chromeno[2,3-D]pyrimidin-4-YL}sulfanyl)-1-(piperidin-1-YL)ethan-1-one
CID 16009767
1-Propanamine, N,N-dimethyl-3-[(2-phenyl-5H-[1]benzopyrano[2,3-d]pyrimidin-4-yl)thio]-
CID 13490961
1-Propanamine, N,N-dimethyl-3-((2-(4-methylphenyl)-5H-(1)benzopyrano(2,3-d)pyrimidin-4-yl)thio)-
CID 13490974
5H-(1)Benzopyrano(2,3-d)pyrimidine, 2-(4-methylphenyl)-4-((3-(4-morpholinyl)propyl)thio)-
CID 13490978
1-Propanamine, N-methyl-3-((2-(4-methylphenyl)-5H-(1)benzopyrano(2,3-d)pyrimidin-4-yl)thio)-
CID 13490980
2-((2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl)thio)-1-(piperidin-1-yl)ethanone
CID 2136987
N-(2-Fluorophenyl)-2-{[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-D]pyrimidin-4-YL]sulfanyl}acetamide
CID 16009787
2-((2-(4-ethoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl)thio)-1-(piperidin-1-yl)ethanone
CID 16009808
2-{[2-(4-Methoxyphenyl)-7-methyl-5H-chromeno[2,3-D]pyrimidin-4-YL]sulfanyl}-N-methyl-N-phenylacetamide
CID 2137354
N-(2-methoxyphenyl)-2-{[2-(4-methoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl}acetamide
CID 2150435

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine?
The IUPAC name of 4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine (CID 20874732) is 4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine.
What is the SMILES notation for 4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine?
The canonical SMILES for 4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine is COc1ccc(-c2nc3c(c(SCc4ccccc4)n2)Cc2cccc(OC)c2O3)cc1.
What is the InChIKey of 4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine?
The InChIKey is MGYXGGQRENBSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-29-20-13-11-18(12-14-20)24-27-25-21(15-19-9-6-10-22(30-2)23(19)31-25)26(28-24)32-16-17-7-4-3-5-8-17/h3-14H,15-16H2,1-2H3.
What are the key properties of 4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine?
4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine has a molecular weight of 442.54 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine is sourced from PubChem (CID 20874732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).