3-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid

C20H23NO4S — CID 21466003

IUPAC3-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2sc(C(=O)O)c(Cc3ccccc3)c2C1
InChIInChI=1S/C20H23NO4S/c1-20(2,3)25-19(24)21-10-9-16-15(12-21)14(17(26-16)18(22)23)11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,22,23)
InChIKeyXIJBDXLOFCDSLO-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.33
Rot. Bonds3

About 3-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid

3-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid (PubChem CID 21466003) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 3-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
PubChem CID21466003
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name3-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2sc(C(=O)O)c(Cc3ccccc3)c2C1
InChIInChI=1S/C20H23NO4S/c1-20(2,3)25-19(24)21-10-9-16-15(12-21)14(17(26-16)18(22)23)11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,22,23)
InChIKeyXIJBDXLOFCDSLO-UHFFFAOYSA-N
XLogP4.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid with MolForge

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Related Compounds

8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 172834164
tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate
CID 170905720
tert-butyl 12-(2-hydroxyphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
CID 166128072
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 8-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate
CID 86721576
tert-butyl 1-benzyl-3-carbamoyl-2-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate
CID 25117107
tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162458375
tert-butyl 7-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate
CID 155445972
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 22116092
tert-butyl 4-(2-benzyl-1,3-thiazol-5-yl)piperidine-1-carboxylate
CID 18187483
tert-butyl 4-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172613733

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 3-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid (CID 21466003) is 3-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 3-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCc2sc(C(=O)O)c(Cc3ccccc3)c2C1.
What is the InChIKey of 3-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is XIJBDXLOFCDSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-20(2,3)25-19(24)21-10-9-16-15(12-21)14(17(26-16)18(22)23)11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,22,23).
What are the key properties of 3-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid?
3-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 373.47 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 21466003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).