methyl 3-[5-(3-methoxycarbonylphenyl)-4-(2-methyltetrazol-5-yl)thiophen-2-yl]benzoate

C22H18N4O4S — CID 68711470

IUPACmethyl 3-[5-(3-methoxycarbonylphenyl)-4-(2-methyltetrazol-5-yl)thiophen-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(-c3nnn(C)n3)c(-c3cccc(C(=O)OC)c3)s2)c1
InChIInChI=1S/C22H18N4O4S/c1-26-24-20(23-25-26)17-12-18(13-6-4-8-15(10-13)21(27)29-2)31-19(17)14-7-5-9-16(11-14)22(28)30-3/h4-12H,1-3H3
InChIKeyPBDGVLYXPKICPW-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.85
Rot. Bonds5

About methyl 3-[5-(3-methoxycarbonylphenyl)-4-(2-methyltetrazol-5-yl)thiophen-2-yl]benzoate

methyl 3-[5-(3-methoxycarbonylphenyl)-4-(2-methyltetrazol-5-yl)thiophen-2-yl]benzoate (PubChem CID 68711470) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is methyl 3-[5-(3-methoxycarbonylphenyl)-4-(2-methyltetrazol-5-yl)thiophen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-(3-methoxycarbonylphenyl)-4-(2-methyltetrazol-5-yl)thiophen-2-yl]benzoate
PubChem CID68711470
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Namemethyl 3-[5-(3-methoxycarbonylphenyl)-4-(2-methyltetrazol-5-yl)thiophen-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(-c3nnn(C)n3)c(-c3cccc(C(=O)OC)c3)s2)c1
InChIInChI=1S/C22H18N4O4S/c1-26-24-20(23-25-26)17-12-18(13-6-4-8-15(10-13)21(27)29-2)31-19(17)14-7-5-9-16(11-14)22(28)30-3/h4-12H,1-3H3
InChIKeyPBDGVLYXPKICPW-UHFFFAOYSA-N
XLogP3.85
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate
CID 164887686
methyl 3-pyrimidin-2-ylbenzoate
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methyl 3-pyridin-4-ylbenzoate
CID 5152687
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-(2-amino-4-pyridinyl)benzoate
CID 82556028
methyl 3-(6-hydroxy-1,3-benzothiazol-2-yl)benzoate
CID 58138527
6-(3-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53223675
methyl 3-(4-aminofuran-3-yl)benzoate
CID 134284368

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(3-methoxycarbonylphenyl)-4-(2-methyltetrazol-5-yl)thiophen-2-yl]benzoate?
The IUPAC name of methyl 3-[5-(3-methoxycarbonylphenyl)-4-(2-methyltetrazol-5-yl)thiophen-2-yl]benzoate (CID 68711470) is methyl 3-[5-(3-methoxycarbonylphenyl)-4-(2-methyltetrazol-5-yl)thiophen-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-(3-methoxycarbonylphenyl)-4-(2-methyltetrazol-5-yl)thiophen-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-(3-methoxycarbonylphenyl)-4-(2-methyltetrazol-5-yl)thiophen-2-yl]benzoate is COC(=O)c1cccc(-c2cc(-c3nnn(C)n3)c(-c3cccc(C(=O)OC)c3)s2)c1.
What is the InChIKey of methyl 3-[5-(3-methoxycarbonylphenyl)-4-(2-methyltetrazol-5-yl)thiophen-2-yl]benzoate?
The InChIKey is PBDGVLYXPKICPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-26-24-20(23-25-26)17-12-18(13-6-4-8-15(10-13)21(27)29-2)31-19(17)14-7-5-9-16(11-14)22(28)30-3/h4-12H,1-3H3.
What are the key properties of methyl 3-[5-(3-methoxycarbonylphenyl)-4-(2-methyltetrazol-5-yl)thiophen-2-yl]benzoate?
methyl 3-[5-(3-methoxycarbonylphenyl)-4-(2-methyltetrazol-5-yl)thiophen-2-yl]benzoate has a molecular weight of 434.48 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(3-methoxycarbonylphenyl)-4-(2-methyltetrazol-5-yl)thiophen-2-yl]benzoate is sourced from PubChem (CID 68711470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).