1-(5-bromothiophen-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone

C14H11BrN4OS2 — CID 9407874

IUPAC1-(5-bromothiophen-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C14H11BrN4OS2/c1-9-2-4-10(5-3-9)19-14(16-17-18-19)21-8-11(20)12-6-7-13(15)22-12/h2-7H,8H2,1H3
InChIKeyLMQIEPRWUKSZJD-UHFFFAOYSA-N
MW395.31 g/mol
LogP3.77
Rot. Bonds5

About 1-(5-bromothiophen-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone

1-(5-bromothiophen-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 9407874) has the molecular formula C14H11BrN4OS2 and a molecular weight of 395.31 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID9407874
Molecular FormulaC14H11BrN4OS2
Molecular Weight395.31 g/mol
Exact Mass393.96
IUPAC Name1-(5-bromothiophen-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C14H11BrN4OS2/c1-9-2-4-10(5-3-9)19-14(16-17-18-19)21-8-11(20)12-6-7-13(15)22-12/h2-7H,8H2,1H3
InChIKeyLMQIEPRWUKSZJD-UHFFFAOYSA-N
XLogP3.77
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(5-bromothiophen-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone (CID 9407874) is 1-(5-bromothiophen-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1ccc(-n2nnnc2SCC(=O)c2ccc(Br)s2)cc1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is LMQIEPRWUKSZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4OS2/c1-9-2-4-10(5-3-9)19-14(16-17-18-19)21-8-11(20)12-6-7-13(15)22-12/h2-7H,8H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
1-(5-bromothiophen-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 395.31 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 9407874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).