1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone

C23H23N5OS — CID 1184246

IUPAC1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1CCc1ccccc1
InChIInChI=1S/C23H23N5OS/c1-17-15-21(18(2)27(17)14-13-19-9-5-3-6-10-19)22(29)16-30-23-24-25-26-28(23)20-11-7-4-8-12-20/h3-12,15H,13-14,16H2,1-2H3
InChIKeyCZFUFROVIJSLHK-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.30
Rot. Bonds8

About 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone

1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 1184246) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID1184246
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1CCc1ccccc1
InChIInChI=1S/C23H23N5OS/c1-17-15-21(18(2)27(17)14-13-19-9-5-3-6-10-19)22(29)16-30-23-24-25-26-28(23)20-11-7-4-8-12-20/h3-12,15H,13-14,16H2,1-2H3
InChIKeyCZFUFROVIJSLHK-UHFFFAOYSA-N
XLogP4.30
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 1184246) is 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone is Cc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1CCc1ccccc1.
What is the InChIKey of 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is CZFUFROVIJSLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-17-15-21(18(2)27(17)14-13-19-9-5-3-6-10-19)22(29)16-30-23-24-25-26-28(23)20-11-7-4-8-12-20/h3-12,15H,13-14,16H2,1-2H3.
What are the key properties of 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 417.54 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 1184246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).