trans-(1S,3R)-1-[[5-(2,1,3-benzothiadiazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

C21H17N3O4S3 — CID 70898060

IUPACtrans-(1S,3R)-1-[[5-(2,1,3-benzothiadiazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCC1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2ccc3nsnc3c2)s1)C(=O)O
InChIInChI=1S/C21H17N3O4S3/c1-12-19(13-5-3-2-4-6-13)21(12,20(25)26)24-31(27,28)18-10-9-17(29-18)14-7-8-15-16(11-14)23-30-22-15/h2-12,19,24H,1H3,(H,25,26)/t12?,19-,21+/m1/s1
InChIKeyRRNWLNPIGACMTK-XIBPQTQZSA-N
MW471.59 g/mol
LogP3.95
Rot. Bonds6

About trans-(1S,3R)-1-[[5-(2,1,3-benzothiadiazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

trans-(1S,3R)-1-[[5-(2,1,3-benzothiadiazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 70898060) has the molecular formula C21H17N3O4S3 and a molecular weight of 471.59 g/mol. Its IUPAC name is trans-(1S,3R)-1-[[5-(2,1,3-benzothiadiazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-1-[[5-(2,1,3-benzothiadiazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
PubChem CID70898060
Molecular FormulaC21H17N3O4S3
Molecular Weight471.59 g/mol
Exact Mass471.04
IUPAC Nametrans-(1S,3R)-1-[[5-(2,1,3-benzothiadiazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCC1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2ccc3nsnc3c2)s1)C(=O)O
InChIInChI=1S/C21H17N3O4S3/c1-12-19(13-5-3-2-4-6-13)21(12,20(25)26)24-31(27,28)18-10-9-17(29-18)14-7-8-15-16(11-14)23-30-22-15/h2-12,19,24H,1H3,(H,25,26)/t12?,19-,21+/m1/s1
InChIKeyRRNWLNPIGACMTK-XIBPQTQZSA-N
XLogP3.95
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-[[5-(2,1,3-benzothiadiazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-1-[[5-(2,1,3-benzothiadiazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (CID 70898060) is trans-(1S,3R)-1-[[5-(2,1,3-benzothiadiazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-1-[[5-(2,1,3-benzothiadiazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-1-[[5-(2,1,3-benzothiadiazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is CC1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2ccc3nsnc3c2)s1)C(=O)O.
What is the InChIKey of trans-(1S,3R)-1-[[5-(2,1,3-benzothiadiazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is RRNWLNPIGACMTK-XIBPQTQZSA-N. The full InChI is InChI=1S/C21H17N3O4S3/c1-12-19(13-5-3-2-4-6-13)21(12,20(25)26)24-31(27,28)18-10-9-17(29-18)14-7-8-15-16(11-14)23-30-22-15/h2-12,19,24H,1H3,(H,25,26)/t12?,19-,21+/m1/s1.
What are the key properties of trans-(1S,3R)-1-[[5-(2,1,3-benzothiadiazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
trans-(1S,3R)-1-[[5-(2,1,3-benzothiadiazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 471.59 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-1-[[5-(2,1,3-benzothiadiazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70898060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).