methyl 6-acetyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C28H27Cl2N3O5S2 — CID 18909327

About methyl 6-acetyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 6-acetyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 18909327) has the molecular formula C28H27Cl2N3O5S2 and a molecular weight of 620.58 g/mol. Its IUPAC name is methyl 6-acetyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-acetyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 18909327
• Molecular Formula: C28H27Cl2N3O5S2
• Molecular Weight: 620.58 g/mol
• Exact Mass: 619.08
• IUPAC Name: methyl 6-acetyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCC(Sc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCN(C(C)=O)C2
• InChI: InChI=1S/C28H27Cl2N3O5S2/c1-4-22(39-18-7-5-6-17(13-18)31-25(35)19-9-8-16(29)12-21(19)30)26(36)32-27-24(28(37)38-3)20-10-11-33(15(2)34)14-23(20)40-27/h5-9,12-13,22H,4,10-11,14H2,1-3H3,(H,31,35)(H,32,36)
• InChIKey: PDSSDESTDPGGHJ-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.58
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 6-acetyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 18909327) is methyl 6-acetyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 6-acetyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCC(Sc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCN(C(C)=O)C2.

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

The InChIKey is PDSSDESTDPGGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O5S2/c1-4-22(39-18-7-5-6-17(13-18)31-25(35)19-9-8-16(29)12-21(19)30)26(36)32-27-24(28(37)38-3)20-10-11-33(15(2)34)14-23(20)40-27/h5-9,12-13,22H,4,10-11,14H2,1-3H3,(H,31,35)(H,32,36).

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

methyl 6-acetyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 620.58 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-acetyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 18909327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).