methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C23H17Cl2N3O3S2 — CID 43993769

About methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43993769) has the molecular formula C23H17Cl2N3O3S2 and a molecular weight of 518.45 g/mol. Its IUPAC name is methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 43993769
• Molecular Formula: C23H17Cl2N3O3S2
• Molecular Weight: 518.45 g/mol
• Exact Mass: 517.01
• IUPAC Name: methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: COC(=O)N1CCc2c(sc(NC(=O)c3ccc(Cl)cc3Cl)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C23H17Cl2N3O3S2/c1-31-23(30)28-9-8-14-18(11-28)33-22(27-20(29)13-7-6-12(24)10-15(13)25)19(14)21-26-16-4-2-3-5-17(16)32-21/h2-7,10H,8-9,11H2,1H3,(H,27,29)
• InChIKey: SQZAEOUMBOQFJN-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.45
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43993769) is methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COC(=O)N1CCc2c(sc(NC(=O)c3ccc(Cl)cc3Cl)c2-c2nc3ccccc3s2)C1.

What is the InChIKey of methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is SQZAEOUMBOQFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3S2/c1-31-23(30)28-9-8-14-18(11-28)33-22(27-20(29)13-7-6-12(24)10-15(13)25)19(14)21-26-16-4-2-3-5-17(16)32-21/h2-7,10H,8-9,11H2,1H3,(H,27,29).

What are the key properties of methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 518.45 g/mol, XLogP of 6.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43993769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).