4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine

C25H20N2OS — CID 2151692

IUPAC4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine
SMILESCc1cccc2c1Oc1nc(-c3ccccc3)nc(SCc3ccccc3)c1C2
InChIInChI=1S/C25H20N2OS/c1-17-9-8-14-20-15-21-24(28-22(17)20)26-23(19-12-6-3-7-13-19)27-25(21)29-16-18-10-4-2-5-11-18/h2-14H,15-16H2,1H3
InChIKeyDNRAHQZLTUKVOG-UHFFFAOYSA-N
MW396.52 g/mol
LogP6.44
Rot. Bonds4

About 4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine

4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine (PubChem CID 2151692) has the molecular formula C25H20N2OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine
PubChem CID2151692
Molecular FormulaC25H20N2OS
Molecular Weight396.52 g/mol
Exact Mass396.13
IUPAC Name4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine
SMILESCc1cccc2c1Oc1nc(-c3ccccc3)nc(SCc3ccccc3)c1C2
InChIInChI=1S/C25H20N2OS/c1-17-9-8-14-20-15-21-24(28-22(17)20)26-23(19-12-6-3-7-13-19)27-25(21)29-16-18-10-4-2-5-11-18/h2-14H,15-16H2,1H3
InChIKeyDNRAHQZLTUKVOG-UHFFFAOYSA-N
XLogP6.44
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.52
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine?
The IUPAC name of 4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine (CID 2151692) is 4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine.
What is the SMILES notation for 4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine?
The canonical SMILES for 4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine is Cc1cccc2c1Oc1nc(-c3ccccc3)nc(SCc3ccccc3)c1C2.
What is the InChIKey of 4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine?
The InChIKey is DNRAHQZLTUKVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2OS/c1-17-9-8-14-20-15-21-24(28-22(17)20)26-23(19-12-6-3-7-13-19)27-25(21)29-16-18-10-4-2-5-11-18/h2-14H,15-16H2,1H3.
What are the key properties of 4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine?
4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine has a molecular weight of 396.52 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine is sourced from PubChem (CID 2151692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).