3-chloro-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide

C23H17ClN2O3S2 — CID 30711109

About 3-chloro-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide

3-chloro-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 30711109) has the molecular formula C23H17ClN2O3S2 and a molecular weight of 468.99 g/mol. Its IUPAC name is 3-chloro-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
• PubChem CID: 30711109
• Molecular Formula: C23H17ClN2O3S2
• Molecular Weight: 468.99 g/mol
• Exact Mass: 468.04
• IUPAC Name: 3-chloro-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
• SMILES: COc1ccc(C)c2sc(N(Cc3ccco3)C(=O)c3sc4ccccc4c3Cl)nc12
• InChI: InChI=1S/C23H17ClN2O3S2/c1-13-9-10-16(28-2)19-20(13)31-23(25-19)26(12-14-6-5-11-29-14)22(27)21-18(24)15-7-3-4-8-17(15)30-21/h3-11H,12H2,1-2H3
• InChIKey: KBJYPLYUWCUDBW-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 55.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.99
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide (CID 30711109) is 3-chloro-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide is COc1ccc(C)c2sc(N(Cc3ccco3)C(=O)c3sc4ccccc4c3Cl)nc12.

What is the InChIKey of 3-chloro-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide?

The InChIKey is KBJYPLYUWCUDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3S2/c1-13-9-10-16(28-2)19-20(13)31-23(25-19)26(12-14-6-5-11-29-14)22(27)21-18(24)15-7-3-4-8-17(15)30-21/h3-11H,12H2,1-2H3.

What are the key properties of 3-chloro-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide?

3-chloro-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 468.99 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 30711109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).