[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate

C16H19N3O3S — CID 24652995

IUPAC[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)N2CCc3sccc3C2)n[nH]1
InChIInChI=1S/C16H19N3O3S/c1-2-3-12-8-13(18-17-12)16(21)22-10-15(20)19-6-4-14-11(9-19)5-7-23-14/h5,7-8H,2-4,6,9-10H2,1H3,(H,17,18)
InChIKeyKMPCBSWDMIACMO-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.17
Rot. Bonds5

About [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate

[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate (PubChem CID 24652995) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
PubChem CID24652995
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)N2CCc3sccc3C2)n[nH]1
InChIInChI=1S/C16H19N3O3S/c1-2-3-12-8-13(18-17-12)16(21)22-10-15(20)19-6-4-14-11(9-19)5-7-23-14/h5,7-8H,2-4,6,9-10H2,1H3,(H,17,18)
InChIKeyKMPCBSWDMIACMO-UHFFFAOYSA-N
XLogP2.17
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The IUPAC name of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate (CID 24652995) is [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate is CCCc1cc(C(=O)OCC(=O)N2CCc3sccc3C2)n[nH]1.
What is the InChIKey of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The InChIKey is KMPCBSWDMIACMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-2-3-12-8-13(18-17-12)16(21)22-10-15(20)19-6-4-14-11(9-19)5-7-23-14/h5,7-8H,2-4,6,9-10H2,1H3,(H,17,18).
What are the key properties of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate?
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 24652995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).