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

C25H20N8O4S — CID 12000901

IUPAC(1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[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)NCc2ccc3nsnc3c2)nc2ncnn12
InChIInChI=1S/C25H20N8O4S/c1-12-14-5-7-17(16(14)4-3-15(12)24(36)37)29-23(35)21-9-20(30-25-27-11-28-33(21)25)22(34)26-10-13-2-6-18-19(8-13)32-38-31-18/h2-4,6,8-9,11,17H,5,7,10H2,1H3,(H,26,34)(H,29,35)(H,36,37)/t17-/m0/s1
InChIKeyBFEUWIMJAJGCEN-KRWDZBQOSA-N
MW528.55 g/mol
LogP2.48
Rot. Bonds6

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

(1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 12000901) has the molecular formula C25H20N8O4S and a molecular weight of 528.55 g/mol. Its IUPAC name is (1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID12000901
Molecular FormulaC25H20N8O4S
Molecular Weight528.55 g/mol
Exact Mass528.13
IUPAC Name(1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[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)NCc2ccc3nsnc3c2)nc2ncnn12
InChIInChI=1S/C25H20N8O4S/c1-12-14-5-7-17(16(14)4-3-15(12)24(36)37)29-23(35)21-9-20(30-25-27-11-28-33(21)25)22(34)26-10-13-2-6-18-19(8-13)32-38-31-18/h2-4,6,8-9,11,17H,5,7,10H2,1H3,(H,26,34)(H,29,35)(H,36,37)/t17-/m0/s1
InChIKeyBFEUWIMJAJGCEN-KRWDZBQOSA-N
XLogP2.48
TPSA164.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[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-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 12000901) is (1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[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-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[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)NCc2ccc3nsnc3c2)nc2ncnn12.
What is the InChIKey of (1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is BFEUWIMJAJGCEN-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H20N8O4S/c1-12-14-5-7-17(16(14)4-3-15(12)24(36)37)29-23(35)21-9-20(30-25-27-11-28-33(21)25)22(34)26-10-13-2-6-18-19(8-13)32-38-31-18/h2-4,6,8-9,11,17H,5,7,10H2,1H3,(H,26,34)(H,29,35)(H,36,37)/t17-/m0/s1.
What are the key properties of (1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 528.55 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 12000901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).