tert-butyl 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

C20H25NO3S — CID 154251118

IUPACtert-butyl 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCOc1ccc(Cc2sc3c(c2C(=O)OC(C)(C)C)CCNC3)cc1
InChIInChI=1S/C20H25NO3S/c1-20(2,3)24-19(22)18-15-9-10-21-12-17(15)25-16(18)11-13-5-7-14(23-4)8-6-13/h5-8,21H,9-12H2,1-4H3
InChIKeyUKPKNKHQQCUXJW-UHFFFAOYSA-N
MW359.49 g/mol
LogP3.95
Rot. Bonds4

About tert-butyl 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

tert-butyl 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate (PubChem CID 154251118) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is tert-butyl 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
PubChem CID154251118
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Nametert-butyl 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCOc1ccc(Cc2sc3c(c2C(=O)OC(C)(C)C)CCNC3)cc1
InChIInChI=1S/C20H25NO3S/c1-20(2,3)24-19(22)18-15-9-10-21-12-17(15)25-16(18)11-13-5-7-14(23-4)8-6-13/h5-8,21H,9-12H2,1-4H3
InChIKeyUKPKNKHQQCUXJW-UHFFFAOYSA-N
XLogP3.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate (CID 154251118) is tert-butyl 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate is COc1ccc(Cc2sc3c(c2C(=O)OC(C)(C)C)CCNC3)cc1.
What is the InChIKey of tert-butyl 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is UKPKNKHQQCUXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-20(2,3)24-19(22)18-15-9-10-21-12-17(15)25-16(18)11-13-5-7-14(23-4)8-6-13/h5-8,21H,9-12H2,1-4H3.
What are the key properties of tert-butyl 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate?
tert-butyl 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 359.49 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 154251118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).