methyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C48H45N5O5S2 — CID 19051596

About methyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 19051596) has the molecular formula C48H45N5O5S2 and a molecular weight of 836.05 g/mol. Its IUPAC name is methyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 19051596
• Molecular Formula: C48H45N5O5S2
• Molecular Weight: 836.05 g/mol
• Exact Mass: 835.29
• IUPAC Name: methyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccc(N(C)C)cc3)NC(=O)c3ccccc3)c2)c2ccccc2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C48H45N5O5S2/c1-52(2)37-24-22-32(23-25-37)28-40(50-44(54)35-18-11-6-12-19-35)45(55)49-36-20-13-21-38(29-36)59-43(34-16-9-5-10-17-34)46(56)51-47-42(48(57)58-3)39-26-27-53(31-41(39)60-47)30-33-14-7-4-8-15-33/h4-25,28-29,43H,26-27,30-31H2,1-3H3,(H,49,55)(H,50,54)(H,51,56)/b40-28+
• InChIKey: BLALYKDFANZNSG-JFXHSDHMSA-N
• XLogP: 9.04
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.05
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of methyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 19051596) is methyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccc(N(C)C)cc3)NC(=O)c3ccccc3)c2)c2ccccc2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of methyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is BLALYKDFANZNSG-JFXHSDHMSA-N. The full InChI is InChI=1S/C48H45N5O5S2/c1-52(2)37-24-22-32(23-25-37)28-40(50-44(54)35-18-11-6-12-19-35)45(55)49-36-20-13-21-38(29-36)59-43(34-16-9-5-10-17-34)46(56)51-47-42(48(57)58-3)39-26-27-53(31-41(39)60-47)30-33-14-7-4-8-15-33/h4-25,28-29,43H,26-27,30-31H2,1-3H3,(H,49,55)(H,50,54)(H,51,56)/b40-28+.

What are the key properties of methyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

methyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 836.05 g/mol, XLogP of 9.04, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 19051596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).