3-chloro-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide

C26H19ClN4O3S2 — CID 45013182

About 3-chloro-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide

3-chloro-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 45013182) has the molecular formula C26H19ClN4O3S2 and a molecular weight of 535.05 g/mol. Its IUPAC name is 3-chloro-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide
• PubChem CID: 45013182
• Molecular Formula: C26H19ClN4O3S2
• Molecular Weight: 535.05 g/mol
• Exact Mass: 534.06
• IUPAC Name: 3-chloro-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide
• SMILES: COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)c4sc5cc(C)ccc5c4Cl)c3)s2)cc1
• InChI: InChI=1S/C26H19ClN4O3S2/c1-14-6-11-19-20(12-14)35-22(21(19)27)24(33)28-17-5-3-4-16(13-17)23(32)29-26-31-30-25(36-26)15-7-9-18(34-2)10-8-15/h3-13H,1-2H3,(H,28,33)(H,29,31,32)
• InChIKey: HWADZRXEUCYOQY-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.05
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide (CID 45013182) is 3-chloro-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide is COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)c4sc5cc(C)ccc5c4Cl)c3)s2)cc1.

What is the InChIKey of 3-chloro-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide?

The InChIKey is HWADZRXEUCYOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O3S2/c1-14-6-11-19-20(12-14)35-22(21(19)27)24(33)28-17-5-3-4-16(13-17)23(32)29-26-31-30-25(36-26)15-7-9-18(34-2)10-8-15/h3-13H,1-2H3,(H,28,33)(H,29,31,32).

What are the key properties of 3-chloro-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide?

3-chloro-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 535.05 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 45013182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).