benzotriazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C15H13N3OS — CID 2528726

IUPACbenzotriazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCC2)n1nnc2ccccc21
InChIInChI=1S/C15H13N3OS/c19-15(14-9-10-5-1-4-8-13(10)20-14)18-12-7-3-2-6-11(12)16-17-18/h2-3,6-7,9H,1,4-5,8H2
InChIKeyZFOYNQMTSQQGJF-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.06
Rot. Bonds1

About benzotriazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

benzotriazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 2528726) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is benzotriazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID2528726
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Namebenzotriazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCC2)n1nnc2ccccc21
InChIInChI=1S/C15H13N3OS/c19-15(14-9-10-5-1-4-8-13(10)20-14)18-12-7-3-2-6-11(12)16-17-18/h2-3,6-7,9H,1,4-5,8H2
InChIKeyZFOYNQMTSQQGJF-UHFFFAOYSA-N
XLogP3.06
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[2-(benzotriazol-1-yl)acetyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 46698214
phenyl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 7792036
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 25236556
[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 37439394
(4-benzylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 685910
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
2-(1,3-benzoxazol-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 28934887
(4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 18283747
N'-[2-(2-oxoquinoxalin-1-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31363693
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 9203907

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of benzotriazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 2528726) is benzotriazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for benzotriazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for benzotriazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is O=C(c1cc2c(s1)CCCC2)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is ZFOYNQMTSQQGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c19-15(14-9-10-5-1-4-8-13(10)20-14)18-12-7-3-2-6-11(12)16-17-18/h2-3,6-7,9H,1,4-5,8H2.
What are the key properties of benzotriazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
benzotriazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 283.36 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 2528726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).