(2-methylsulfanyl-1,4-diphenylpyrrol-3-yl)-phenylmethanone

C24H19NOS — CID 102140254

IUPAC(2-methylsulfanyl-1,4-diphenylpyrrol-3-yl)-phenylmethanone
SMILESCSc1c(C(=O)c2ccccc2)c(-c2ccccc2)cn1-c1ccccc1
InChIInChI=1S/C24H19NOS/c1-27-24-22(23(26)19-13-7-3-8-14-19)21(18-11-5-2-6-12-18)17-25(24)20-15-9-4-10-16-20/h2-17H,1H3
InChIKeyAIKKUSHGPDZPEA-UHFFFAOYSA-N
MW369.49 g/mol
LogP6.10
Rot. Bonds5

About (2-methylsulfanyl-1,4-diphenylpyrrol-3-yl)-phenylmethanone

(2-methylsulfanyl-1,4-diphenylpyrrol-3-yl)-phenylmethanone (PubChem CID 102140254) has the molecular formula C24H19NOS and a molecular weight of 369.49 g/mol. Its IUPAC name is (2-methylsulfanyl-1,4-diphenylpyrrol-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(2-methylsulfanyl-1,4-diphenylpyrrol-3-yl)-phenylmethanone
PubChem CID102140254
Molecular FormulaC24H19NOS
Molecular Weight369.49 g/mol
Exact Mass369.12
IUPAC Name(2-methylsulfanyl-1,4-diphenylpyrrol-3-yl)-phenylmethanone
SMILESCSc1c(C(=O)c2ccccc2)c(-c2ccccc2)cn1-c1ccccc1
InChIInChI=1S/C24H19NOS/c1-27-24-22(23(26)19-13-7-3-8-14-19)21(18-11-5-2-6-12-18)17-25(24)20-15-9-4-10-16-20/h2-17H,1H3
InChIKeyAIKKUSHGPDZPEA-UHFFFAOYSA-N
XLogP6.10
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.49
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanyl-1,4-diphenylpyrrol-3-yl)-phenylmethanone?
The IUPAC name of (2-methylsulfanyl-1,4-diphenylpyrrol-3-yl)-phenylmethanone (CID 102140254) is (2-methylsulfanyl-1,4-diphenylpyrrol-3-yl)-phenylmethanone.
What is the SMILES notation for (2-methylsulfanyl-1,4-diphenylpyrrol-3-yl)-phenylmethanone?
The canonical SMILES for (2-methylsulfanyl-1,4-diphenylpyrrol-3-yl)-phenylmethanone is CSc1c(C(=O)c2ccccc2)c(-c2ccccc2)cn1-c1ccccc1.
What is the InChIKey of (2-methylsulfanyl-1,4-diphenylpyrrol-3-yl)-phenylmethanone?
The InChIKey is AIKKUSHGPDZPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NOS/c1-27-24-22(23(26)19-13-7-3-8-14-19)21(18-11-5-2-6-12-18)17-25(24)20-15-9-4-10-16-20/h2-17H,1H3.
What are the key properties of (2-methylsulfanyl-1,4-diphenylpyrrol-3-yl)-phenylmethanone?
(2-methylsulfanyl-1,4-diphenylpyrrol-3-yl)-phenylmethanone has a molecular weight of 369.49 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanyl-1,4-diphenylpyrrol-3-yl)-phenylmethanone is sourced from PubChem (CID 102140254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).