2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazol-5-yl]sulfanylacetic acid

C11H12N4O2S2 — CID 62844210

IUPAC2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nnnn1C1CCCc2sccc21
InChIInChI=1S/C11H12N4O2S2/c16-10(17)6-19-11-12-13-14-15(11)8-2-1-3-9-7(8)4-5-18-9/h4-5,8H,1-3,6H2,(H,16,17)
InChIKeyZXUHEURORFALEB-UHFFFAOYSA-N
MW296.38 g/mol
LogP1.84
Rot. Bonds4

About 2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazol-5-yl]sulfanylacetic acid

2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazol-5-yl]sulfanylacetic acid (PubChem CID 62844210) has the molecular formula C11H12N4O2S2 and a molecular weight of 296.38 g/mol. Its IUPAC name is 2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazol-5-yl]sulfanylacetic acid
PubChem CID62844210
Molecular FormulaC11H12N4O2S2
Molecular Weight296.38 g/mol
Exact Mass296.04
IUPAC Name2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nnnn1C1CCCc2sccc21
InChIInChI=1S/C11H12N4O2S2/c16-10(17)6-19-11-12-13-14-15(11)8-2-1-3-9-7(8)4-5-18-9/h4-5,8H,1-3,6H2,(H,16,17)
InChIKeyZXUHEURORFALEB-UHFFFAOYSA-N
XLogP1.84
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazol-2-yl]sulfanylacetic acid
CID 81336828
2-[[5-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62897294
2-[4-oxo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidin-2-yl]sulfanylacetic acid
CID 62844752
5-(1-chloroethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazole
CID 103084505
3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzotriazole-5-carboxylic acid
CID 82769522
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 24572400
2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylacetic acid
CID 43610496
1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]triazole-4-carboxylic acid
CID 103249483
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone
CID 1440826
2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-2-carboxylic acid
CID 113431154
2-(1-benzyltetrazol-5-yl)sulfanylacetic acid
CID 10800661
2-[1-[2-(1,3-thiazol-2-yl)ethyl]tetrazol-5-yl]sulfanylacetic acid
CID 55174450

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazol-5-yl]sulfanylacetic acid (CID 62844210) is 2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazol-5-yl]sulfanylacetic acid is O=C(O)CSc1nnnn1C1CCCc2sccc21.
What is the InChIKey of 2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazol-5-yl]sulfanylacetic acid?
The InChIKey is ZXUHEURORFALEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S2/c16-10(17)6-19-11-12-13-14-15(11)8-2-1-3-9-7(8)4-5-18-9/h4-5,8H,1-3,6H2,(H,16,17).
What are the key properties of 2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazol-5-yl]sulfanylacetic acid?
2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazol-5-yl]sulfanylacetic acid has a molecular weight of 296.38 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)tetrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 62844210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).