1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone

C18H20ClN5OS — CID 2079471

IUPAC1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2C)c(C)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN5OS/c1-12-10-16(17(25)11-26-18-20-21-22-23(18)3)13(2)24(12)9-8-14-4-6-15(19)7-5-14/h4-7,10H,8-9,11H2,1-3H3
InChIKeyDGWSGQIEIMLSAY-UHFFFAOYSA-N
MW389.91 g/mol
LogP3.50
Rot. Bonds7

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

1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 2079471) has the molecular formula C18H20ClN5OS and a molecular weight of 389.91 g/mol. Its IUPAC name is 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID2079471
Molecular FormulaC18H20ClN5OS
Molecular Weight389.91 g/mol
Exact Mass389.11
IUPAC Name1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2C)c(C)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN5OS/c1-12-10-16(17(25)11-26-18-20-21-22-23(18)3)13(2)24(12)9-8-14-4-6-15(19)7-5-14/h4-7,10H,8-9,11H2,1-3H3
InChIKeyDGWSGQIEIMLSAY-UHFFFAOYSA-N
XLogP3.50
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-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

Related Compounds

2-(1-Cyclopentyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 9207954
2-[(4-Methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2084345
2-[(4-Ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2085296
1-[1-[2-(4-Fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2125848
1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2551971
1-[1-(3,5-Dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2630313
1-[1-(3-Fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-2-[(1-methyl-5-tetrazolyl)thio]ethanone
CID 2630328
1-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2998194
2-[1-(4-Chlorophenyl)tetrazol-5-yl]sulfanyl-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
CID 2999096
2-[[5-(4-Chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
CID 3941867
2-(1-Cyclopropyltetrazol-5-yl)sulfanyl-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one
CID 16366819
4-amino-2-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135490273

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 2079471) is 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is Cc1cc(C(=O)CSc2nnnn2C)c(C)n1CCc1ccc(Cl)cc1.
What is the InChIKey of 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is DGWSGQIEIMLSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5OS/c1-12-10-16(17(25)11-26-18-20-21-22-23(18)3)13(2)24(12)9-8-14-4-6-15(19)7-5-14/h4-7,10H,8-9,11H2,1-3H3.
What are the key properties of 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 389.91 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 2079471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).