2-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C18H17N3O3S — CID 119195842

IUPAC2-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1nn(C)c2sc(C(=O)N3Cc4ccccc4CC3C(=O)O)cc12
InChIInChI=1S/C18H17N3O3S/c1-10-13-8-15(25-17(13)20(2)19-10)16(22)21-9-12-6-4-3-5-11(12)7-14(21)18(23)24/h3-6,8,14H,7,9H2,1-2H3,(H,23,24)
InChIKeyYLNOXVDOWFCHRE-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.59
Rot. Bonds2

About 2-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119195842) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID119195842
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1nn(C)c2sc(C(=O)N3Cc4ccccc4CC3C(=O)O)cc12
InChIInChI=1S/C18H17N3O3S/c1-10-13-8-15(25-17(13)20(2)19-10)16(22)21-9-12-6-4-3-5-11(12)7-14(21)18(23)24/h3-6,8,14H,7,9H2,1-2H3,(H,23,24)
InChIKeyYLNOXVDOWFCHRE-UHFFFAOYSA-N
XLogP2.59
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119195842) is 2-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1nn(C)c2sc(C(=O)N3Cc4ccccc4CC3C(=O)O)cc12.
What is the InChIKey of 2-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is YLNOXVDOWFCHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-10-13-8-15(25-17(13)20(2)19-10)16(22)21-9-12-6-4-3-5-11(12)7-14(21)18(23)24/h3-6,8,14H,7,9H2,1-2H3,(H,23,24).
What are the key properties of 2-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 355.42 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119195842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).