2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one

C19H15N5O2S — CID 137049054

IUPAC2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1ccn(-c2nc3ccsc3c(=O)[nH]2)n1)N1CCc2ccccc2C1
InChIInChI=1S/C19H15N5O2S/c25-17-16-14(7-10-27-16)20-19(21-17)24-9-6-15(22-24)18(26)23-8-5-12-3-1-2-4-13(12)11-23/h1-4,6-7,9-10H,5,8,11H2,(H,20,21,25)
InChIKeyUXOVNLFOUAGUPW-UHFFFAOYSA-N
MW377.43 g/mol
LogP2.37
Rot. Bonds2

About 2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137049054) has the molecular formula C19H15N5O2S and a molecular weight of 377.43 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137049054
Molecular FormulaC19H15N5O2S
Molecular Weight377.43 g/mol
Exact Mass377.09
IUPAC Name2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1ccn(-c2nc3ccsc3c(=O)[nH]2)n1)N1CCc2ccccc2C1
InChIInChI=1S/C19H15N5O2S/c25-17-16-14(7-10-27-16)20-19(21-17)24-9-6-15(22-24)18(26)23-8-5-12-3-1-2-4-13(12)11-23/h1-4,6-7,9-10H,5,8,11H2,(H,20,21,25)
InChIKeyUXOVNLFOUAGUPW-UHFFFAOYSA-N
XLogP2.37
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137049054) is 2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is O=C(c1ccn(-c2nc3ccsc3c(=O)[nH]2)n1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is UXOVNLFOUAGUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2S/c25-17-16-14(7-10-27-16)20-19(21-17)24-9-6-15(22-24)18(26)23-8-5-12-3-1-2-4-13(12)11-23/h1-4,6-7,9-10H,5,8,11H2,(H,20,21,25).
What are the key properties of 2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 377.43 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137049054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).