1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone

C20H19N5O2S — CID 982542

IUPAC1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1Cc1ccco1
InChIInChI=1S/C20H19N5O2S/c1-14-11-18(15(2)24(14)12-17-9-6-10-27-17)19(26)13-28-20-21-22-23-25(20)16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3
InChIKeyXDZVASLSZVPVJV-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.70
Rot. Bonds7

About 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone

1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 982542) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID982542
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1Cc1ccco1
InChIInChI=1S/C20H19N5O2S/c1-14-11-18(15(2)24(14)12-17-9-6-10-27-17)19(26)13-28-20-21-22-23-25(20)16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3
InChIKeyXDZVASLSZVPVJV-UHFFFAOYSA-N
XLogP3.70
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[1-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 982542) is 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone is Cc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1Cc1ccco1.
What is the InChIKey of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is XDZVASLSZVPVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-14-11-18(15(2)24(14)12-17-9-6-10-27-17)19(26)13-28-20-21-22-23-25(20)16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3.
What are the key properties of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 393.47 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 982542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).