methyl 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[4-(methylcarbamoyloxy)phenyl]propanoate

C29H29Cl2N3O6S — CID 70338829

About methyl 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[4-(methylcarbamoyloxy)phenyl]propanoate

methyl 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[4-(methylcarbamoyloxy)phenyl]propanoate (PubChem CID 70338829) has the molecular formula C29H29Cl2N3O6S and a molecular weight of 618.54 g/mol. Its IUPAC name is methyl 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[4-(methylcarbamoyloxy)phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[4-(methylcarbamoyloxy)phenyl]propanoate
• PubChem CID: 70338829
• Molecular Formula: C29H29Cl2N3O6S
• Molecular Weight: 618.54 g/mol
• Exact Mass: 617.12
• IUPAC Name: methyl 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[4-(methylcarbamoyloxy)phenyl]propanoate
• SMILES: CNC(=O)Oc1ccc(C(CC(=O)OC)NC(=O)C2CCN(C(=O)/C=C/c3cc4ccsc4c(Cl)c3Cl)CC2)cc1
• InChI: InChI=1S/C29H29Cl2N3O6S/c1-32-29(38)40-21-6-3-17(4-7-21)22(16-24(36)39-2)33-28(37)18-9-12-34(13-10-18)23(35)8-5-19-15-20-11-14-41-27(20)26(31)25(19)30/h3-8,11,14-15,18,22H,9-10,12-13,16H2,1-2H3,(H,32,38)(H,33,37)/b8-5+
• InChIKey: RBYOPHDLCZTJEA-VMPITWQZSA-N
• XLogP: 5.60
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.54
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[4-(methylcarbamoyloxy)phenyl]propanoate?

The IUPAC name of methyl 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[4-(methylcarbamoyloxy)phenyl]propanoate (CID 70338829) is methyl 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[4-(methylcarbamoyloxy)phenyl]propanoate.

What is the SMILES notation for methyl 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[4-(methylcarbamoyloxy)phenyl]propanoate?

The canonical SMILES for methyl 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[4-(methylcarbamoyloxy)phenyl]propanoate is CNC(=O)Oc1ccc(C(CC(=O)OC)NC(=O)C2CCN(C(=O)/C=C/c3cc4ccsc4c(Cl)c3Cl)CC2)cc1.

What is the InChIKey of methyl 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[4-(methylcarbamoyloxy)phenyl]propanoate?

The InChIKey is RBYOPHDLCZTJEA-VMPITWQZSA-N. The full InChI is InChI=1S/C29H29Cl2N3O6S/c1-32-29(38)40-21-6-3-17(4-7-21)22(16-24(36)39-2)33-28(37)18-9-12-34(13-10-18)23(35)8-5-19-15-20-11-14-41-27(20)26(31)25(19)30/h3-8,11,14-15,18,22H,9-10,12-13,16H2,1-2H3,(H,32,38)(H,33,37)/b8-5+.

What are the key properties of methyl 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[4-(methylcarbamoyloxy)phenyl]propanoate?

methyl 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[4-(methylcarbamoyloxy)phenyl]propanoate has a molecular weight of 618.54 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[4-(methylcarbamoyloxy)phenyl]propanoate is sourced from PubChem (CID 70338829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).