2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyrimidine

C20H15N3S2 — CID 138963033

IUPAC2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyrimidine
SMILESc1ccc(Sc2ccc(Sc3ccccc3)n2-c2ncccn2)cc1
InChIInChI=1S/C20H15N3S2/c1-3-8-16(9-4-1)24-18-12-13-19(25-17-10-5-2-6-11-17)23(18)20-21-14-7-15-22-20/h1-15H
InChIKeyAEFKAMATFBEWHZ-UHFFFAOYSA-N
MW361.50 g/mol
LogP5.57
Rot. Bonds5

About 2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyrimidine

2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyrimidine (PubChem CID 138963033) has the molecular formula C20H15N3S2 and a molecular weight of 361.50 g/mol. Its IUPAC name is 2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyrimidine
PubChem CID138963033
Molecular FormulaC20H15N3S2
Molecular Weight361.50 g/mol
Exact Mass361.07
IUPAC Name2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyrimidine
SMILESc1ccc(Sc2ccc(Sc3ccccc3)n2-c2ncccn2)cc1
InChIInChI=1S/C20H15N3S2/c1-3-8-16(9-4-1)24-18-12-13-19(25-17-10-5-2-6-11-17)23(18)20-21-14-7-15-22-20/h1-15H
InChIKeyAEFKAMATFBEWHZ-UHFFFAOYSA-N
XLogP5.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.50
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyrimidine 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-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyrimidine?
The IUPAC name of 2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyrimidine (CID 138963033) is 2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyrimidine.
What is the SMILES notation for 2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyrimidine?
The canonical SMILES for 2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyrimidine is c1ccc(Sc2ccc(Sc3ccccc3)n2-c2ncccn2)cc1.
What is the InChIKey of 2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyrimidine?
The InChIKey is AEFKAMATFBEWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3S2/c1-3-8-16(9-4-1)24-18-12-13-19(25-17-10-5-2-6-11-17)23(18)20-21-14-7-15-22-20/h1-15H.
What are the key properties of 2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyrimidine?
2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyrimidine has a molecular weight of 361.50 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis(phenylsulfanyl)pyrrol-1-yl]pyrimidine is sourced from PubChem (CID 138963033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).