2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid

C20H13ClN2O4S2 — CID 157201676

IUPAC2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid
SMILESCOc1cc(-c2csc(CC(=O)c3ccc4snnc4c3)c2C(=O)O)ccc1Cl
InChIInChI=1S/C20H13ClN2O4S2/c1-27-16-7-10(2-4-13(16)21)12-9-28-18(19(12)20(25)26)8-15(24)11-3-5-17-14(6-11)22-23-29-17/h2-7,9H,8H2,1H3,(H,25,26)
InChIKeyCELVDQGASSGICZ-UHFFFAOYSA-N
MW444.92 g/mol
LogP5.21
Rot. Bonds6

About 2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid

2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid (PubChem CID 157201676) has the molecular formula C20H13ClN2O4S2 and a molecular weight of 444.92 g/mol. Its IUPAC name is 2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid
PubChem CID157201676
Molecular FormulaC20H13ClN2O4S2
Molecular Weight444.92 g/mol
Exact Mass444.00
IUPAC Name2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid
SMILESCOc1cc(-c2csc(CC(=O)c3ccc4snnc4c3)c2C(=O)O)ccc1Cl
InChIInChI=1S/C20H13ClN2O4S2/c1-27-16-7-10(2-4-13(16)21)12-9-28-18(19(12)20(25)26)8-15(24)11-3-5-17-14(6-11)22-23-29-17/h2-7,9H,8H2,1H3,(H,25,26)
InChIKeyCELVDQGASSGICZ-UHFFFAOYSA-N
XLogP5.21
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-chlorophenyl)-2-[2-(6-methylpyridazin-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid
CID 58295624
5-methoxy-1,2,3-benzothiadiazole-6-carboxylic acid
CID 118541459
2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid
CID 58337800
1-chloro-4-(4-chloro-3-methoxyphenyl)-2-methoxybenzene
CID 800758
4-(4-chloro-3-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 174768563
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
N-propan-2-yl-1,2,3-benzothiadiazole-5-carboxamide
CID 1092686
1-[4-chloro-3-(3,4-dimethoxyphenyl)phenyl]ethanone
CID 82540809
methyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
CID 874645
1-(4-chloro-3-methoxyphenyl)-2-pyridin-3-ylethanone
CID 79698529
2-(3-bromo-4-methoxyphenyl)-1-(3,4-dichlorophenyl)ethanone
CID 81491659
2-(1,3-benzoxazole-2-carbonylamino)-4-(3-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(2,3,4-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 161247084

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid (CID 157201676) is 2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid is COc1cc(-c2csc(CC(=O)c3ccc4snnc4c3)c2C(=O)O)ccc1Cl.
What is the InChIKey of 2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid?
The InChIKey is CELVDQGASSGICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O4S2/c1-27-16-7-10(2-4-13(16)21)12-9-28-18(19(12)20(25)26)8-15(24)11-3-5-17-14(6-11)22-23-29-17/h2-7,9H,8H2,1H3,(H,25,26).
What are the key properties of 2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid?
2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid has a molecular weight of 444.92 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2,3-benzothiadiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 157201676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).