(1S)-1-[[5-(1-benzothiophen-3-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C28H23N5O4S — CID 59462725

IUPAC(1S)-1-[[5-(1-benzothiophen-3-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2csc3ccccc23)nc2ccnn12
InChIInChI=1S/C28H23N5O4S/c1-15-17-8-9-21(20(17)7-6-18(15)28(36)37)32-27(35)23-12-22(31-25-10-11-30-33(23)25)26(34)29-13-16-14-38-24-5-3-2-4-19(16)24/h2-7,10-12,14,21H,8-9,13H2,1H3,(H,29,34)(H,32,35)(H,36,37)/t21-/m0/s1
InChIKeyWRKCGWMVTTTWDI-NRFANRHFSA-N
MW525.59 g/mol
LogP4.30
Rot. Bonds6

About (1S)-1-[[5-(1-benzothiophen-3-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[5-(1-benzothiophen-3-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59462725) has the molecular formula C28H23N5O4S and a molecular weight of 525.59 g/mol. Its IUPAC name is (1S)-1-[[5-(1-benzothiophen-3-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[5-(1-benzothiophen-3-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID59462725
Molecular FormulaC28H23N5O4S
Molecular Weight525.59 g/mol
Exact Mass525.15
IUPAC Name(1S)-1-[[5-(1-benzothiophen-3-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2csc3ccccc23)nc2ccnn12
InChIInChI=1S/C28H23N5O4S/c1-15-17-8-9-21(20(17)7-6-18(15)28(36)37)32-27(35)23-12-22(31-25-10-11-30-33(23)25)26(34)29-13-16-14-38-24-5-3-2-4-19(16)24/h2-7,10-12,14,21H,8-9,13H2,1H3,(H,29,34)(H,32,35)(H,36,37)/t21-/m0/s1
InChIKeyWRKCGWMVTTTWDI-NRFANRHFSA-N
XLogP4.30
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[[5-(1-benzothiophen-3-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-(1-benzothiophen-3-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[5-(1-benzothiophen-3-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59462725) is (1S)-1-[[5-(1-benzothiophen-3-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[5-(1-benzothiophen-3-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[5-(1-benzothiophen-3-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2csc3ccccc23)nc2ccnn12.
What is the InChIKey of (1S)-1-[[5-(1-benzothiophen-3-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is WRKCGWMVTTTWDI-NRFANRHFSA-N. The full InChI is InChI=1S/C28H23N5O4S/c1-15-17-8-9-21(20(17)7-6-18(15)28(36)37)32-27(35)23-12-22(31-25-10-11-30-33(23)25)26(34)29-13-16-14-38-24-5-3-2-4-19(16)24/h2-7,10-12,14,21H,8-9,13H2,1H3,(H,29,34)(H,32,35)(H,36,37)/t21-/m0/s1.
What are the key properties of (1S)-1-[[5-(1-benzothiophen-3-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[5-(1-benzothiophen-3-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 525.59 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[5-(1-benzothiophen-3-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59462725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).