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

C13H17NO4S — CID 71305662

IUPAC5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2ccsc2C(C(=O)O)C1
InChIInChI=1S/C13H17NO4S/c1-13(2,3)18-12(17)14-6-8-4-5-19-10(8)9(7-14)11(15)16/h4-5,9H,6-7H2,1-3H3,(H,15,16)
InChIKeyPPSGAUPNWZIMOI-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.67
Rot. Bonds1

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

5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-7-carboxylic acid (PubChem CID 71305662) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-7-carboxylic acid
PubChem CID71305662
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2ccsc2C(C(=O)O)C1
InChIInChI=1S/C13H17NO4S/c1-13(2,3)18-12(17)14-6-8-4-5-19-10(8)9(7-14)11(15)16/h4-5,9H,6-7H2,1-3H3,(H,15,16)
InChIKeyPPSGAUPNWZIMOI-UHFFFAOYSA-N
XLogP2.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919
tert-butyl 4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate
CID 141432076
tert-butyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
CID 144594462
tert-butyl 8-oxo-6,7-dihydro-4H-thieno[3,2-c]azepine-5-carboxylate
CID 71305794
tert-butyl 10-methyl-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate
CID 171786801
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
tert-butyl 2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)morpholine-4-carboxylate
CID 172906467
(3R,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylthiophen-2-yl)piperidine-4-carboxylic acid
CID 91521095
2-O-tert-butyl 4-O-methyl 7-iodo-3,4-dihydro-1H-isoquinoline-2,4-dicarboxylate
CID 177368518
2-[(4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid
CID 67874135
4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylthiophene-2-carbonyl)piperazine-2-carboxylic acid
CID 66569646
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-7-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-7-carboxylic acid (CID 71305662) is 5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-7-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-7-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-7-carboxylic acid is CC(C)(C)OC(=O)N1Cc2ccsc2C(C(=O)O)C1.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-7-carboxylic acid?
The InChIKey is PPSGAUPNWZIMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-13(2,3)18-12(17)14-6-8-4-5-19-10(8)9(7-14)11(15)16/h4-5,9H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-7-carboxylic acid?
5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-7-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-7-carboxylic acid is sourced from PubChem (CID 71305662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).