(3-methoxy-3-methylbutyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate

C14H21NO3S — CID 106666175

IUPAC(3-methoxy-3-methylbutyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate
SMILESCOC(C)(C)CCOC(=O)C1NCCc2sccc21
InChIInChI=1S/C14H21NO3S/c1-14(2,17-3)6-8-18-13(16)12-10-5-9-19-11(10)4-7-15-12/h5,9,12,15H,4,6-8H2,1-3H3
InChIKeyINLGLDVYDLDMJQ-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.29
Rot. Bonds5

About (3-methoxy-3-methylbutyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate

(3-methoxy-3-methylbutyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate (PubChem CID 106666175) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate
PubChem CID106666175
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name(3-methoxy-3-methylbutyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate
SMILESCOC(C)(C)CCOC(=O)C1NCCc2sccc21
InChIInChI=1S/C14H21NO3S/c1-14(2,17-3)6-8-18-13(16)12-10-5-9-19-11(10)4-7-15-12/h5,9,12,15H,4,6-8H2,1-3H3
InChIKeyINLGLDVYDLDMJQ-UHFFFAOYSA-N
XLogP2.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-propoxyethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate
CID 63685601
oxan-4-ylmethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate
CID 62384376
(3,5-dimethylcyclohexyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate
CID 64733209
4-(2-methoxypropan-2-yl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 130983385
methyl (7R)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-7-carboxylate
CID 124584496
ethyl 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-7-carboxylate
CID 157046318
(3-methoxy-3-methylbutyl) (2S)-piperidine-2-carboxylate
CID 106665968
(3-methoxy-3-methylbutyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 106666099
(3-amino-2,2-dimethylpropyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 54185238
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
ethyl N-(5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-N-methylcarbamate
CID 123554116
ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 13406909

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate?
The IUPAC name of (3-methoxy-3-methylbutyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate (CID 106666175) is (3-methoxy-3-methylbutyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate?
The canonical SMILES for (3-methoxy-3-methylbutyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate is COC(C)(C)CCOC(=O)C1NCCc2sccc21.
What is the InChIKey of (3-methoxy-3-methylbutyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate?
The InChIKey is INLGLDVYDLDMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-14(2,17-3)6-8-18-13(16)12-10-5-9-19-11(10)4-7-15-12/h5,9,12,15H,4,6-8H2,1-3H3.
What are the key properties of (3-methoxy-3-methylbutyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate?
(3-methoxy-3-methylbutyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate has a molecular weight of 283.39 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate is sourced from PubChem (CID 106666175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).