2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone

C25H25N3O2S — CID 18560595

IUPAC2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESCc1ccc2c(c1)Cc1c(nc(-c3ccccc3)nc1SCC(=O)N1CCCCC1)O2
InChIInChI=1S/C25H25N3O2S/c1-17-10-11-21-19(14-17)15-20-24(30-21)26-23(18-8-4-2-5-9-18)27-25(20)31-16-22(29)28-12-6-3-7-13-28/h2,4-5,8-11,14H,3,6-7,12-13,15-16H2,1H3
InChIKeyLTKWIEROASRAMT-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.25
Rot. Bonds4

About 2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone

2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 18560595) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone
PubChem CID18560595
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESCc1ccc2c(c1)Cc1c(nc(-c3ccccc3)nc1SCC(=O)N1CCCCC1)O2
InChIInChI=1S/C25H25N3O2S/c1-17-10-11-21-19(14-17)15-20-24(30-21)26-23(18-8-4-2-5-9-18)27-25(20)31-16-22(29)28-12-6-3-7-13-28/h2,4-5,8-11,14H,3,6-7,12-13,15-16H2,1H3
InChIKeyLTKWIEROASRAMT-UHFFFAOYSA-N
XLogP5.25
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone (CID 18560595) is 2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone is Cc1ccc2c(c1)Cc1c(nc(-c3ccccc3)nc1SCC(=O)N1CCCCC1)O2.
What is the InChIKey of 2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is LTKWIEROASRAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-17-10-11-21-19(14-17)15-20-24(30-21)26-23(18-8-4-2-5-9-18)27-25(20)31-16-22(29)28-12-6-3-7-13-28/h2,4-5,8-11,14H,3,6-7,12-13,15-16H2,1H3.
What are the key properties of 2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone?
2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 431.56 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 18560595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).