1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

C23H23N5OS — CID 8021857

IUPAC1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2C)c(C)n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23N5OS/c1-16-14-20(21(29)15-30-23-24-25-26-27(23)3)17(2)28(16)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-14,22H,15H2,1-3H3
InChIKeyOGXVKYPYMBSVRG-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.24
Rot. Bonds7

About 1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 8021857) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID8021857
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2C)c(C)n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23N5OS/c1-16-14-20(21(29)15-30-23-24-25-26-27(23)3)17(2)28(16)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-14,22H,15H2,1-3H3
InChIKeyOGXVKYPYMBSVRG-UHFFFAOYSA-N
XLogP4.24
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7866497
1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7866515
methyl 3-[2,5-dimethyl-3-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]propanoate
CID 7786262
1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 43033449
1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8786910
[2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxopentanoate
CID 9199046
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2099111
1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 1147151
1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 4821857
1-(1-methylpyrrol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 31095489
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]ethanone
CID 8724149
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone
CID 8724150

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 8021857) is 1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is Cc1cc(C(=O)CSc2nnnn2C)c(C)n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is OGXVKYPYMBSVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-16-14-20(21(29)15-30-23-24-25-26-27(23)3)17(2)28(16)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-14,22H,15H2,1-3H3.
What are the key properties of 1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 417.54 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 8021857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).