1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone

C20H23N5OS — CID 7878114

IUPAC1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)c2cc(C)n(C3CC3)c2C)c1
InChIInChI=1S/C20H23N5OS/c1-12-5-6-13(2)18(9-12)25-20(21-22-23-25)27-11-19(26)17-10-14(3)24(15(17)4)16-7-8-16/h5-6,9-10,16H,7-8,11H2,1-4H3
InChIKeyPEOOFFBRLVWGRB-UHFFFAOYSA-N
MW381.51 g/mol
LogP4.01
Rot. Bonds6

About 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 7878114) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID7878114
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)c2cc(C)n(C3CC3)c2C)c1
InChIInChI=1S/C20H23N5OS/c1-12-5-6-13(2)18(9-12)25-20(21-22-23-25)27-11-19(26)17-10-14(3)24(15(17)4)16-7-8-16/h5-6,9-10,16H,7-8,11H2,1-4H3
InChIKeyPEOOFFBRLVWGRB-UHFFFAOYSA-N
XLogP4.01
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 7877747
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 40987482
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 829105
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4036289
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2515214
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylphenyl)ethanone
CID 980798
1-(1-adamantyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4879213
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566870
1-(4-acetylpiperazin-1-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2388605
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 3463439
1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615658
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 71692721

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone (CID 7878114) is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1ccc(C)c(-n2nnnc2SCC(=O)c2cc(C)n(C3CC3)c2C)c1.
What is the InChIKey of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is PEOOFFBRLVWGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-12-5-6-13(2)18(9-12)25-20(21-22-23-25)27-11-19(26)17-10-14(3)24(15(17)4)16-7-8-16/h5-6,9-10,16H,7-8,11H2,1-4H3.
What are the key properties of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 381.51 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 7878114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).