1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone

C19H23N5O2S — CID 2999455

IUPAC1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCOc1ccc(CCn2c(C)cc(C(=O)CSc3nnnn3C)c2C)cc1
InChIInChI=1S/C19H23N5O2S/c1-13-11-17(18(25)12-27-19-20-21-22-23(19)3)14(2)24(13)10-9-15-5-7-16(26-4)8-6-15/h5-8,11H,9-10,12H2,1-4H3
InChIKeyRTWHSJKDYVQEKV-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.85
Rot. Bonds8

About 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone

1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 2999455) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID2999455
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCOc1ccc(CCn2c(C)cc(C(=O)CSc3nnnn3C)c2C)cc1
InChIInChI=1S/C19H23N5O2S/c1-13-11-17(18(25)12-27-19-20-21-22-23(19)3)14(2)24(13)10-9-15-5-7-16(26-4)8-6-15/h5-8,11H,9-10,12H2,1-4H3
InChIKeyRTWHSJKDYVQEKV-UHFFFAOYSA-N
XLogP2.85
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 2999455) is 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is COc1ccc(CCn2c(C)cc(C(=O)CSc3nnnn3C)c2C)cc1.
What is the InChIKey of 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is RTWHSJKDYVQEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-13-11-17(18(25)12-27-19-20-21-22-23(19)3)14(2)24(13)10-9-15-5-7-16(26-4)8-6-15/h5-8,11H,9-10,12H2,1-4H3.
What are the key properties of 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 385.49 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 2999455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).