2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-4-methyl-4,5-dihydro-1-benzofuran-2-yl)thiophene-3-carboxylic acid

C22H17N3O5S2 — CID 70237506

IUPAC2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-4-methyl-4,5-dihydro-1-benzofuran-2-yl)thiophene-3-carboxylic acid
SMILESCOC1=CCC(C)c2cc(-c3csc(NC(=O)c4ccc5snnc5c4)c3C(=O)O)oc21
InChIInChI=1S/C22H17N3O5S2/c1-10-3-5-15(29-2)19-12(10)8-16(30-19)13-9-31-21(18(13)22(27)28)23-20(26)11-4-6-17-14(7-11)24-25-32-17/h4-10H,3H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyKWDUHZRCHHXXET-UHFFFAOYSA-N
MW467.53 g/mol
LogP5.46
Rot. Bonds5

About 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-4-methyl-4,5-dihydro-1-benzofuran-2-yl)thiophene-3-carboxylic acid

2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-4-methyl-4,5-dihydro-1-benzofuran-2-yl)thiophene-3-carboxylic acid (PubChem CID 70237506) has the molecular formula C22H17N3O5S2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-4-methyl-4,5-dihydro-1-benzofuran-2-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-4-methyl-4,5-dihydro-1-benzofuran-2-yl)thiophene-3-carboxylic acid
PubChem CID70237506
Molecular FormulaC22H17N3O5S2
Molecular Weight467.53 g/mol
Exact Mass467.06
IUPAC Name2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-4-methyl-4,5-dihydro-1-benzofuran-2-yl)thiophene-3-carboxylic acid
SMILESCOC1=CCC(C)c2cc(-c3csc(NC(=O)c4ccc5snnc5c4)c3C(=O)O)oc21
InChIInChI=1S/C22H17N3O5S2/c1-10-3-5-15(29-2)19-12(10)8-16(30-19)13-9-31-21(18(13)22(27)28)23-20(26)11-4-6-17-14(7-11)24-25-32-17/h4-10H,3H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyKWDUHZRCHHXXET-UHFFFAOYSA-N
XLogP5.46
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid
CID 67224641
2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;1,2,3-benzothiadiazole-5-carbonyl chloride;1,2,3-benzothiadiazole-5-carboxylic acid;tert-butyl 2-amino-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate;tert-butyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate
CID 158421083
N-propan-2-yl-1,2,3-benzothiadiazole-5-carboxamide
CID 1092686
methyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)benzoate
CID 26817794
ethane;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid
CID 143950072
2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid
CID 157201676
2-(1-benzofuran-2-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid
CID 58295563
2-[(7-hydroxy-1-benzofuran-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid
CID 59536011
2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
2-[(3-fluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 25225584
CID 89202296
CID 89202296
4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid
CID 123467107

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-4-methyl-4,5-dihydro-1-benzofuran-2-yl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-4-methyl-4,5-dihydro-1-benzofuran-2-yl)thiophene-3-carboxylic acid (CID 70237506) is 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-4-methyl-4,5-dihydro-1-benzofuran-2-yl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-4-methyl-4,5-dihydro-1-benzofuran-2-yl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-4-methyl-4,5-dihydro-1-benzofuran-2-yl)thiophene-3-carboxylic acid is COC1=CCC(C)c2cc(-c3csc(NC(=O)c4ccc5snnc5c4)c3C(=O)O)oc21.
What is the InChIKey of 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-4-methyl-4,5-dihydro-1-benzofuran-2-yl)thiophene-3-carboxylic acid?
The InChIKey is KWDUHZRCHHXXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5S2/c1-10-3-5-15(29-2)19-12(10)8-16(30-19)13-9-31-21(18(13)22(27)28)23-20(26)11-4-6-17-14(7-11)24-25-32-17/h4-10H,3H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-4-methyl-4,5-dihydro-1-benzofuran-2-yl)thiophene-3-carboxylic acid?
2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-4-methyl-4,5-dihydro-1-benzofuran-2-yl)thiophene-3-carboxylic acid has a molecular weight of 467.53 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(7-methoxy-4-methyl-4,5-dihydro-1-benzofuran-2-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 70237506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).