methyl 2-[[2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]acetate

C13H15N5O3S — CID 45492722

IUPACmethyl 2-[[2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1c(-n2cnnn2)sc2c1CCCC2
InChIInChI=1S/C13H15N5O3S/c1-21-10(19)6-14-12(20)11-8-4-2-3-5-9(8)22-13(11)18-7-15-16-17-18/h7H,2-6H2,1H3,(H,14,20)
InChIKeyFFQJYPRLPAMNIQ-UHFFFAOYSA-N
MW321.36 g/mol
LogP0.51
Rot. Bonds4

About methyl 2-[[2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]acetate

methyl 2-[[2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]acetate (PubChem CID 45492722) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is methyl 2-[[2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]acetate
PubChem CID45492722
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Namemethyl 2-[[2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1c(-n2cnnn2)sc2c1CCCC2
InChIInChI=1S/C13H15N5O3S/c1-21-10(19)6-14-12(20)11-8-4-2-3-5-9(8)22-13(11)18-7-15-16-17-18/h7H,2-6H2,1H3,(H,14,20)
InChIKeyFFQJYPRLPAMNIQ-UHFFFAOYSA-N
XLogP0.51
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]acetate (CID 45492722) is methyl 2-[[2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]acetate is COC(=O)CNC(=O)c1c(-n2cnnn2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]acetate?
The InChIKey is FFQJYPRLPAMNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-21-10(19)6-14-12(20)11-8-4-2-3-5-9(8)22-13(11)18-7-15-16-17-18/h7H,2-6H2,1H3,(H,14,20).
What are the key properties of methyl 2-[[2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]acetate?
methyl 2-[[2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]acetate has a molecular weight of 321.36 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]acetate is sourced from PubChem (CID 45492722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).