1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone

C15H21N5O2S — CID 3877239

IUPAC1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2C)c(C)n1CC1CCCO1
InChIInChI=1S/C15H21N5O2S/c1-10-7-13(11(2)20(10)8-12-5-4-6-22-12)14(21)9-23-15-16-17-18-19(15)3/h7,12H,4-6,8-9H2,1-3H3
InChIKeySGMHKRCGLPDWPH-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.78
Rot. Bonds6

About 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone

1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 3877239) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID3877239
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2C)c(C)n1CC1CCCO1
InChIInChI=1S/C15H21N5O2S/c1-10-7-13(11(2)20(10)8-12-5-4-6-22-12)14(21)9-23-15-16-17-18-19(15)3/h7,12H,4-6,8-9H2,1-3H3
InChIKeySGMHKRCGLPDWPH-UHFFFAOYSA-N
XLogP1.78
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-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

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 3877239) is 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is Cc1cc(C(=O)CSc2nnnn2C)c(C)n1CC1CCCO1.
What is the InChIKey of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is SGMHKRCGLPDWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-10-7-13(11(2)20(10)8-12-5-4-6-22-12)14(21)9-23-15-16-17-18-19(15)3/h7,12H,4-6,8-9H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 335.43 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 3877239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).