tert-butyl 3-propan-2-yloxy-2-(2H-tetrazol-5-ylcarbamoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

C17H24N6O4S — CID 54030024

IUPACtert-butyl 3-propan-2-yloxy-2-(2H-tetrazol-5-ylcarbamoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)Oc1c(C(=O)Nc2nn[nH]n2)sc2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H24N6O4S/c1-9(2)26-12-10-8-23(16(25)27-17(3,4)5)7-6-11(10)28-13(12)14(24)18-15-19-21-22-20-15/h9H,6-8H2,1-5H3,(H2,18,19,20,21,22,24)
InChIKeyLEXSQJUVXZSBIT-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.59
Rot. Bonds4

About tert-butyl 3-propan-2-yloxy-2-(2H-tetrazol-5-ylcarbamoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

tert-butyl 3-propan-2-yloxy-2-(2H-tetrazol-5-ylcarbamoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 54030024) has the molecular formula C17H24N6O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is tert-butyl 3-propan-2-yloxy-2-(2H-tetrazol-5-ylcarbamoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-propan-2-yloxy-2-(2H-tetrazol-5-ylcarbamoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID54030024
Molecular FormulaC17H24N6O4S
Molecular Weight408.48 g/mol
Exact Mass408.16
IUPAC Nametert-butyl 3-propan-2-yloxy-2-(2H-tetrazol-5-ylcarbamoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)Oc1c(C(=O)Nc2nn[nH]n2)sc2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H24N6O4S/c1-9(2)26-12-10-8-23(16(25)27-17(3,4)5)7-6-11(10)28-13(12)14(24)18-15-19-21-22-20-15/h9H,6-8H2,1-5H3,(H2,18,19,20,21,22,24)
InChIKeyLEXSQJUVXZSBIT-UHFFFAOYSA-N
XLogP2.59
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3,4-dimethoxy-5-methyl-N-(2H-tetrazol-5-yl)thiophene-2-carboxamide
CID 14154240
3-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 21466003
tert-butyl 2-(2-methylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate
CID 138670636
6-O-tert-butyl 2-O-methyl 3-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-2,6-dicarboxylate
CID 137429955
tert-butyl 3-(2-methoxyethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 42873438
tert-butyl 2-(propan-2-ylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 62956988
6-O-tert-butyl 2-O-methyl 3-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-2,6-dicarboxylate
CID 58157620
tert-butyl 3-(butylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 82585306
tert-butyl 3-propan-2-ylidenepyrrolidine-1-carboxylate
CID 162764911
tert-butyl 3-[(1-ethoxy-1-oxopropan-2-yl)oxymethylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 146657495
tert-butyl 4-(2H-tetrazol-5-ylmethyl)piperazine-1-carboxylate
CID 67972343
tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 161113492

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-propan-2-yloxy-2-(2H-tetrazol-5-ylcarbamoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-propan-2-yloxy-2-(2H-tetrazol-5-ylcarbamoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 54030024) is tert-butyl 3-propan-2-yloxy-2-(2H-tetrazol-5-ylcarbamoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-propan-2-yloxy-2-(2H-tetrazol-5-ylcarbamoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-propan-2-yloxy-2-(2H-tetrazol-5-ylcarbamoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)Oc1c(C(=O)Nc2nn[nH]n2)sc2c1CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 3-propan-2-yloxy-2-(2H-tetrazol-5-ylcarbamoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is LEXSQJUVXZSBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O4S/c1-9(2)26-12-10-8-23(16(25)27-17(3,4)5)7-6-11(10)28-13(12)14(24)18-15-19-21-22-20-15/h9H,6-8H2,1-5H3,(H2,18,19,20,21,22,24).
What are the key properties of tert-butyl 3-propan-2-yloxy-2-(2H-tetrazol-5-ylcarbamoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 3-propan-2-yloxy-2-(2H-tetrazol-5-ylcarbamoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-propan-2-yloxy-2-(2H-tetrazol-5-ylcarbamoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 54030024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).