(1-phenyltetrazol-5-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate

C17H11ClN4O2S — CID 18198916

IUPAC(1-phenyltetrazol-5-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(OCc1nnnn1-c1ccccc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H11ClN4O2S/c18-15-12-8-4-5-9-13(12)25-16(15)17(23)24-10-14-19-20-21-22(14)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyGTCRBMUEXOZTGB-UHFFFAOYSA-N
MW370.82 g/mol
LogP3.89
Rot. Bonds4

About (1-phenyltetrazol-5-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate

(1-phenyltetrazol-5-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 18198916) has the molecular formula C17H11ClN4O2S and a molecular weight of 370.82 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID18198916
Molecular FormulaC17H11ClN4O2S
Molecular Weight370.82 g/mol
Exact Mass370.03
IUPAC Name(1-phenyltetrazol-5-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(OCc1nnnn1-c1ccccc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H11ClN4O2S/c18-15-12-8-4-5-9-13(12)25-16(15)17(23)24-10-14-19-20-21-22(14)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyGTCRBMUEXOZTGB-UHFFFAOYSA-N
XLogP3.89
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.82
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of (1-phenyltetrazol-5-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate (CID 18198916) is (1-phenyltetrazol-5-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (1-phenyltetrazol-5-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (1-phenyltetrazol-5-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate is O=C(OCc1nnnn1-c1ccccc1)c1sc2ccccc2c1Cl.
What is the InChIKey of (1-phenyltetrazol-5-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is GTCRBMUEXOZTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O2S/c18-15-12-8-4-5-9-13(12)25-16(15)17(23)24-10-14-19-20-21-22(14)11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of (1-phenyltetrazol-5-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate?
(1-phenyltetrazol-5-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 370.82 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 18198916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).