1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone

C24H25N5O2S — CID 1234972

IUPAC1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESCOc1ccc(CCn2c(C)cc(C(=O)CSc3nnnn3-c3ccccc3)c2C)cc1
InChIInChI=1S/C24H25N5O2S/c1-17-15-22(18(2)28(17)14-13-19-9-11-21(31-3)12-10-19)23(30)16-32-24-25-26-27-29(24)20-7-5-4-6-8-20/h4-12,15H,13-14,16H2,1-3H3
InChIKeyPSEBWSHGDNBMOH-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.31
Rot. Bonds9

About 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone

1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 1234972) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID1234972
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESCOc1ccc(CCn2c(C)cc(C(=O)CSc3nnnn3-c3ccccc3)c2C)cc1
InChIInChI=1S/C24H25N5O2S/c1-17-15-22(18(2)28(17)14-13-19-9-11-21(31-3)12-10-19)23(30)16-32-24-25-26-27-29(24)20-7-5-4-6-8-20/h4-12,15H,13-14,16H2,1-3H3
InChIKeyPSEBWSHGDNBMOH-UHFFFAOYSA-N
XLogP4.31
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone 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 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 1234972) is 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone is COc1ccc(CCn2c(C)cc(C(=O)CSc3nnnn3-c3ccccc3)c2C)cc1.
What is the InChIKey of 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is PSEBWSHGDNBMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-17-15-22(18(2)28(17)14-13-19-9-11-21(31-3)12-10-19)23(30)16-32-24-25-26-27-29(24)20-7-5-4-6-8-20/h4-12,15H,13-14,16H2,1-3H3.
What are the key properties of 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 447.56 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 1234972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).