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

C28H23N5O4S — CID 59461523

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

(1S)-1-[[5-(1-benzothiophen-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59461523) has the molecular formula C28H23N5O4S and a molecular weight of 525.59 g/mol. Its IUPAC name is (1S)-1-[[5-(1-benzothiophen-5-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-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 59461523
• Molecular Formula: C28H23N5O4S
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.15
• IUPAC Name: (1S)-1-[[5-(1-benzothiophen-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3sccc3c2)nc2ccnn12
• InChI: InChI=1S/C28H23N5O4S/c1-15-18-5-6-21(20(18)4-3-19(15)28(36)37)32-27(35)23-13-22(31-25-8-10-30-33(23)25)26(34)29-14-16-2-7-24-17(12-16)9-11-38-24/h2-4,7-13,21H,5-6,14H2,1H3,(H,29,34)(H,32,35)(H,36,37)/t21-/m0/s1
• InChIKey: KSJMCOHHCCBPHM-NRFANRHFSA-N
• XLogP: 4.30
• TPSA: 125.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-(1-benzothiophen-5-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-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59461523) is (1S)-1-[[5-(1-benzothiophen-5-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-5-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-5-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)NCc2ccc3sccc3c2)nc2ccnn12.

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

The InChIKey is KSJMCOHHCCBPHM-NRFANRHFSA-N. The full InChI is InChI=1S/C28H23N5O4S/c1-15-18-5-6-21(20(18)4-3-19(15)28(36)37)32-27(35)23-13-22(31-25-8-10-30-33(23)25)26(34)29-14-16-2-7-24-17(12-16)9-11-38-24/h2-4,7-13,21H,5-6,14H2,1H3,(H,29,34)(H,32,35)(H,36,37)/t21-/m0/s1.

What are the key properties of (1S)-1-[[5-(1-benzothiophen-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

(1S)-1-[[5-(1-benzothiophen-5-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-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59461523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).