prop-2-enyl (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-carboxylate

C28H24N8O4S — CID 59462884

IUPACprop-2-enyl (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-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3nsnc3c2)nc2ncnn12
InChIInChI=1S/C28H24N8O4S/c1-3-10-40-27(39)18-5-6-19-17(15(18)2)7-9-20(19)32-26(38)24-12-23(33-28-30-14-31-36(24)28)25(37)29-13-16-4-8-21-22(11-16)35-41-34-21/h3-6,8,11-12,14,20H,1,7,9-10,13H2,2H3,(H,29,37)(H,32,38)/t20-/m0/s1
InChIKeyDTSBXQYTVLOJBL-FQEVSTJZSA-N
MW568.62 g/mol
LogP3.13
Rot. Bonds8

About prop-2-enyl (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-carboxylate

prop-2-enyl (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-carboxylate (PubChem CID 59462884) has the molecular formula C28H24N8O4S and a molecular weight of 568.62 g/mol. Its IUPAC name is prop-2-enyl (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-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (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-carboxylate
PubChem CID59462884
Molecular FormulaC28H24N8O4S
Molecular Weight568.62 g/mol
Exact Mass568.16
IUPAC Nameprop-2-enyl (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-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3nsnc3c2)nc2ncnn12
InChIInChI=1S/C28H24N8O4S/c1-3-10-40-27(39)18-5-6-19-17(15(18)2)7-9-20(19)32-26(38)24-12-23(33-28-30-14-31-36(24)28)25(37)29-13-16-4-8-21-22(11-16)35-41-34-21/h3-6,8,11-12,14,20H,1,7,9-10,13H2,2H3,(H,29,37)(H,32,38)/t20-/m0/s1
InChIKeyDTSBXQYTVLOJBL-FQEVSTJZSA-N
XLogP3.13
TPSA153.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl (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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (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-carboxylate?
The IUPAC name of prop-2-enyl (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-carboxylate (CID 59462884) is prop-2-enyl (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-carboxylate.
What is the SMILES notation for prop-2-enyl (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-carboxylate?
The canonical SMILES for prop-2-enyl (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-carboxylate is C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3nsnc3c2)nc2ncnn12.
What is the InChIKey of prop-2-enyl (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-carboxylate?
The InChIKey is DTSBXQYTVLOJBL-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H24N8O4S/c1-3-10-40-27(39)18-5-6-19-17(15(18)2)7-9-20(19)32-26(38)24-12-23(33-28-30-14-31-36(24)28)25(37)29-13-16-4-8-21-22(11-16)35-41-34-21/h3-6,8,11-12,14,20H,1,7,9-10,13H2,2H3,(H,29,37)(H,32,38)/t20-/m0/s1.
What are the key properties of prop-2-enyl (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-carboxylate?
prop-2-enyl (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-carboxylate has a molecular weight of 568.62 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (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-carboxylate is sourced from PubChem (CID 59462884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).