1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C19H25N3O3S — CID 119169069

IUPAC1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)c1nn(C)c2sc(C(=O)N3C(C(=O)O)CC4CCCCC43)cc12
InChIInChI=1S/C19H25N3O3S/c1-10(2)16-12-9-15(26-18(12)21(3)20-16)17(23)22-13-7-5-4-6-11(13)8-14(22)19(24)25/h9-11,13-14H,4-8H2,1-3H3,(H,24,25)
InChIKeyGSPCEQUCGSTTDM-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.62
Rot. Bonds3

About 1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119169069) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119169069
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)c1nn(C)c2sc(C(=O)N3C(C(=O)O)CC4CCCCC43)cc12
InChIInChI=1S/C19H25N3O3S/c1-10(2)16-12-9-15(26-18(12)21(3)20-16)17(23)22-13-7-5-4-6-11(13)8-14(22)19(24)25/h9-11,13-14H,4-8H2,1-3H3,(H,24,25)
InChIKeyGSPCEQUCGSTTDM-UHFFFAOYSA-N
XLogP3.62
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 120513157
5-methyl-1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 122118137
1-(1,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169319
(2S,3aR,7aS)-1-(2,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 98886755
cis-(1S,3R)-3-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120675311
(3-aminopiperidin-1-yl)-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazol-5-yl)methanone
CID 119380024
2-[1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)piperidin-4-yl]acetic acid
CID 119178061
1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169383
(2S,3aR,7aS)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124684620
(2S,3aS,7aR)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125150934
(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazol-5-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119402426
1-(3-methylimidazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 103510397

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119169069) is 1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(C)c1nn(C)c2sc(C(=O)N3C(C(=O)O)CC4CCCCC43)cc12.
What is the InChIKey of 1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is GSPCEQUCGSTTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-10(2)16-12-9-15(26-18(12)21(3)20-16)17(23)22-13-7-5-4-6-11(13)8-14(22)19(24)25/h9-11,13-14H,4-8H2,1-3H3,(H,24,25).
What are the key properties of 1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 375.49 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119169069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).