ethyl 5-(4-hydroxybutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate

C14H19NO4S — CID 145400573

IUPACethyl 5-(4-hydroxybutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)CCN(C(=O)CCCO)C2
InChIInChI=1S/C14H19NO4S/c1-2-19-14(18)12-8-10-9-15(6-5-11(10)20-12)13(17)4-3-7-16/h8,16H,2-7,9H2,1H3
InChIKeyJCCQJTKPLBSTED-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.58
Rot. Bonds5

About ethyl 5-(4-hydroxybutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate

ethyl 5-(4-hydroxybutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate (PubChem CID 145400573) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is ethyl 5-(4-hydroxybutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-hydroxybutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate
PubChem CID145400573
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Nameethyl 5-(4-hydroxybutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)CCN(C(=O)CCCO)C2
InChIInChI=1S/C14H19NO4S/c1-2-19-14(18)12-8-10-9-15(6-5-11(10)20-12)13(17)4-3-7-16/h8,16H,2-7,9H2,1H3
InChIKeyJCCQJTKPLBSTED-UHFFFAOYSA-N
XLogP1.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-ethoxycarbonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoic acid
CID 155162537
ethyl 4-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]piperazine-1-carboxylate
CID 23860013
ethyl 2-(2,2-dimethylpropanoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934204
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352109
ethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylate;hydrochloride
CID 66523915
5-propanoyl-N-propyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 53158844
1-[2-(4-ethylpiperazine-1-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 53158851
ethyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42582900
1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]propan-1-one
CID 91167271
[2-(azocan-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 55399485
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one
CID 68529668
1-[2-(3-piperidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butan-1-one
CID 24962736

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-hydroxybutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-(4-hydroxybutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate (CID 145400573) is ethyl 5-(4-hydroxybutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-hydroxybutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-(4-hydroxybutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate is CCOC(=O)c1cc2c(s1)CCN(C(=O)CCCO)C2.
What is the InChIKey of ethyl 5-(4-hydroxybutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate?
The InChIKey is JCCQJTKPLBSTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-2-19-14(18)12-8-10-9-15(6-5-11(10)20-12)13(17)4-3-7-16/h8,16H,2-7,9H2,1H3.
What are the key properties of ethyl 5-(4-hydroxybutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate?
ethyl 5-(4-hydroxybutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-hydroxybutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 145400573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).