(1-propyltetrazol-5-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate

C14H18N4O3S — CID 55401563

IUPAC(1-propyltetrazol-5-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCCCn1nnnc1COC(=O)CCC(=O)c1ccc(C)s1
InChIInChI=1S/C14H18N4O3S/c1-3-8-18-13(15-16-17-18)9-21-14(20)7-5-11(19)12-6-4-10(2)22-12/h4,6H,3,5,7-9H2,1-2H3
InChIKeyQCRYIUYAUJGVQE-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.16
Rot. Bonds8

About (1-propyltetrazol-5-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate

(1-propyltetrazol-5-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate (PubChem CID 55401563) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is (1-propyltetrazol-5-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name(1-propyltetrazol-5-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
PubChem CID55401563
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name(1-propyltetrazol-5-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCCCn1nnnc1COC(=O)CCC(=O)c1ccc(C)s1
InChIInChI=1S/C14H18N4O3S/c1-3-8-18-13(15-16-17-18)9-21-14(20)7-5-11(19)12-6-4-10(2)22-12/h4,6H,3,5,7-9H2,1-2H3
InChIKeyQCRYIUYAUJGVQE-UHFFFAOYSA-N
XLogP2.16
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-propyltetrazol-5-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The IUPAC name of (1-propyltetrazol-5-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate (CID 55401563) is (1-propyltetrazol-5-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for (1-propyltetrazol-5-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for (1-propyltetrazol-5-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate is CCCn1nnnc1COC(=O)CCC(=O)c1ccc(C)s1.
What is the InChIKey of (1-propyltetrazol-5-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The InChIKey is QCRYIUYAUJGVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-3-8-18-13(15-16-17-18)9-21-14(20)7-5-11(19)12-6-4-10(2)22-12/h4,6H,3,5,7-9H2,1-2H3.
What are the key properties of (1-propyltetrazol-5-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
(1-propyltetrazol-5-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate has a molecular weight of 322.39 g/mol, XLogP of 2.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyltetrazol-5-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 55401563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).