(6-chloro-3-pyridinyl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C15H14ClNO2S — CID 55535082

IUPAC(6-chloro-3-pyridinyl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(OCc1ccc(Cl)nc1)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H14ClNO2S/c16-14-6-5-10(8-17-14)9-19-15(18)13-7-11-3-1-2-4-12(11)20-13/h5-8H,1-4,9H2
InChIKeyFMGLTZSOWUNKQW-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.03
Rot. Bonds3

About (6-chloro-3-pyridinyl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

(6-chloro-3-pyridinyl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 55535082) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID55535082
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name(6-chloro-3-pyridinyl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(OCc1ccc(Cl)nc1)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H14ClNO2S/c16-14-6-5-10(8-17-14)9-19-15(18)13-7-11-3-1-2-4-12(11)20-13/h5-8H,1-4,9H2
InChIKeyFMGLTZSOWUNKQW-UHFFFAOYSA-N
XLogP4.03
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(4-phenylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238987
(4-methoxycarbonylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623818
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352088
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238776
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351974
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352161
(6-chloro-3-pyridinyl)methyl 6-methoxynaphthalene-2-carboxylate
CID 32810227
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351946
2-amino-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 10657175
2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 78790264
[2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615873
[2-(dibenzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238656

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 55535082) is (6-chloro-3-pyridinyl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is O=C(OCc1ccc(Cl)nc1)c1cc2c(s1)CCCC2.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is FMGLTZSOWUNKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c16-14-6-5-10(8-17-14)9-19-15(18)13-7-11-3-1-2-4-12(11)20-13/h5-8H,1-4,9H2.
What are the key properties of (6-chloro-3-pyridinyl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
(6-chloro-3-pyridinyl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 307.80 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55535082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).