1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone

C18H19N5O3S — CID 2099111

IUPAC1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2C)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19N5O3S/c1-11-6-14(15(24)9-27-18-19-20-21-22(18)3)12(2)23(11)8-13-4-5-16-17(7-13)26-10-25-16/h4-7H,8-10H2,1-3H3
InChIKeyPZNTVYTUBQCBEE-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.38
Rot. Bonds6

About 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone

1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 2099111) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID2099111
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2C)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19N5O3S/c1-11-6-14(15(24)9-27-18-19-20-21-22(18)3)12(2)23(11)8-13-4-5-16-17(7-13)26-10-25-16/h4-7H,8-10H2,1-3H3
InChIKeyPZNTVYTUBQCBEE-UHFFFAOYSA-N
XLogP2.38
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 154762946
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7675719
3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2659862
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-bromophenyl)sulfanylethanone
CID 5160247
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2412322
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylethanone
CID 163768047
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone
CID 2105571
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081020
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 2097816
methyl 3-[2,5-dimethyl-3-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]propanoate
CID 7786262
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857557
1-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 17499832

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 2099111) is 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is Cc1cc(C(=O)CSc2nnnn2C)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is PZNTVYTUBQCBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-11-6-14(15(24)9-27-18-19-20-21-22(18)3)12(2)23(11)8-13-4-5-16-17(7-13)26-10-25-16/h4-7H,8-10H2,1-3H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 385.45 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 2099111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).