4-(1,2,3-benzothiadiazole-5-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-5-carbonylamino)-2-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;methane — IUPAC name, SMILES, InChIKey & properties

Name: 4-(1,2,3-benzothiadiazole-5-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-5-carbonylamino)-2-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;methane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-(1,2,3-benzothiadiazole-5-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-5-carbonylamino)-2-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;methane

4-(1,2,3-benzothiadiazole-5-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-5-carbonylamino)-2-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;methane (PubChem CID 158212286) has the molecular formula C82H52Cl3F2N7O14S8 and a molecular weight of 1760.24 g/mol. Its IUPAC name is 4-(1,2,3-benzothiadiazole-5-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-5-carbonylamino)-2-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;methane.

Molecular Properties

Compound Name	4-(1,2,3-benzothiadiazole-5-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-5-carbonylamino)-2-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;methane
PubChem CID	158212286
Molecular Formula	C82H52Cl3F2N7O14S8
Molecular Weight	1760.24 g/mol
Exact Mass	1757.04
IUPAC Name	4-(1,2,3-benzothiadiazole-5-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-5-carbonylamino)-2-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;methane
SMILES	C.COc1cccc2cc(-c3scc(NC(=O)c4ccc5scnc5c4)c3C(=O)O)oc12.Cc1ccc(-c2scc(CC(=O)c3ccc4scnc4c3)c2C(=O)O)c(F)c1F.O=C(Cc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2scnc2c1.O=C(Nc1csc(-c2ccc(Cl)c(Cl)c2)c1C(=O)O)c1ccc2snnc2c1
InChI	InChI=1S/C22H14N2O5S2.C21H13F2NO3S2.C20H12ClNO3S2.C18H9Cl2N3O3S2.CH4/c1-28-15-4-2-3-11-8-16(29-19(11)15)20-18(22(26)27)14(9-30-20)24-21(25)12-5-6-17-13(7-12)23-10-31-17;1-10-2-4-13(19(23)18(10)22)20-17(21(26)27)12(8-28-20)7-15(25)11-3-5-16-14(6-11)24-9-29-16;21-14-4-1-11(2-5-14)19-18(20(24)25)13(9-26-19)8-16(23)12-3-6-17-15(7-12)22-10-27-17;19-10-3-1-8(5-11(10)20)16-15(18(25)26)13(7-27-16)21-17(24)9-2-4-14-12(6-9)22-23-28-14;/h2-10H,1H3,(H,24,25)(H,26,27);2-6,8-9H,7H2,1H3,(H,26,27);1-7,9-10H,8H2,(H,24,25);1-7H,(H,21,24)(H,25,26);1H4
InChIKey	GCFLQQVUUQVFDC-UHFFFAOYSA-N
XLogP	23.58
TPSA	328.36 Å²
H-Bond Donors	6
H-Bond Acceptors	23
Rotatable Bonds	19
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1760.24
LogP ≤ 5	23.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Analyze 4-(1,2,3-benzothiadiazole-5-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-5-carbonylamino)-2-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3-benzothiadiazole-5-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-5-carbonylamino)-2-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;methane?

The IUPAC name of 4-(1,2,3-benzothiadiazole-5-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-5-carbonylamino)-2-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;methane (CID 158212286) is 4-(1,2,3-benzothiadiazole-5-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-5-carbonylamino)-2-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;methane.

What is the SMILES notation for 4-(1,2,3-benzothiadiazole-5-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-5-carbonylamino)-2-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;methane?

The canonical SMILES for 4-(1,2,3-benzothiadiazole-5-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-5-carbonylamino)-2-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;methane is C.COc1cccc2cc(-c3scc(NC(=O)c4ccc5scnc5c4)c3C(=O)O)oc12.Cc1ccc(-c2scc(CC(=O)c3ccc4scnc4c3)c2C(=O)O)c(F)c1F.O=C(Cc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2scnc2c1.O=C(Nc1csc(-c2ccc(Cl)c(Cl)c2)c1C(=O)O)c1ccc2snnc2c1.

What is the InChIKey of 4-(1,2,3-benzothiadiazole-5-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-5-carbonylamino)-2-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;methane?

The InChIKey is GCFLQQVUUQVFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O5S2.C21H13F2NO3S2.C20H12ClNO3S2.C18H9Cl2N3O3S2.CH4/c1-28-15-4-2-3-11-8-16(29-19(11)15)20-18(22(26)27)14(9-30-20)24-21(25)12-5-6-17-13(7-12)23-10-31-17;1-10-2-4-13(19(23)18(10)22)20-17(21(26)27)12(8-28-20)7-15(25)11-3-5-16-14(6-11)24-9-29-16;21-14-4-1-11(2-5-14)19-18(20(24)25)13(9-26-19)8-16(23)12-3-6-17-15(7-12)22-10-27-17;19-10-3-1-8(5-11(10)20)16-15(18(25)26)13(7-27-16)21-17(24)9-2-4-14-12(6-9)22-23-28-14;/h2-10H,1H3,(H,24,25)(H,26,27);2-6,8-9H,7H2,1H3,(H,26,27);1-7,9-10H,8H2,(H,24,25);1-7H,(H,21,24)(H,25,26);1H4.

What are the key properties of 4-(1,2,3-benzothiadiazole-5-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-5-carbonylamino)-2-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;methane?

Where does this data come from?

All data for 4-(1,2,3-benzothiadiazole-5-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-5-carbonylamino)-2-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;methane is sourced from PubChem (CID 158212286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).