1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone

C19H21N5O2S — CID 7532099

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2nnnn2-c2c(C)cccc2C)c1C
InChIInChI=1S/C19H21N5O2S/c1-10-7-6-8-11(2)18(10)24-19(21-22-23-24)27-9-15(26)17-12(3)16(14(5)25)13(4)20-17/h6-8,20H,9H2,1-5H3
InChIKeyQOAKPRBVEXXRIY-UHFFFAOYSA-N
MW383.48 g/mol
LogP3.40
Rot. Bonds6

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 7532099) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID7532099
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2nnnn2-c2c(C)cccc2C)c1C
InChIInChI=1S/C19H21N5O2S/c1-10-7-6-8-11(2)18(10)24-19(21-22-23-24)27-9-15(26)17-12(3)16(14(5)25)13(4)20-17/h6-8,20H,9H2,1-5H3
InChIKeyQOAKPRBVEXXRIY-UHFFFAOYSA-N
XLogP3.40
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8917193
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7955040
N-[4-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]acetamide
CID 51184705
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone
CID 7660845
1-(3,4-dihydroxyphenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7532480
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 29346694
N-(4-acetylphenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7660835
1-(2,5-difluorophenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 17424140
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24671609
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2091519
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propan-2-ylacetamide
CID 7660881
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42124466

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone (CID 7532099) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone is CC(=O)c1c(C)[nH]c(C(=O)CSc2nnnn2-c2c(C)cccc2C)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is QOAKPRBVEXXRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-10-7-6-8-11(2)18(10)24-19(21-22-23-24)27-9-15(26)17-12(3)16(14(5)25)13(4)20-17/h6-8,20H,9H2,1-5H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 383.48 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 7532099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).