dimethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

C26H31NO7S — CID 19202145

About dimethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

dimethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (PubChem CID 19202145) has the molecular formula C26H31NO7S and a molecular weight of 501.60 g/mol. Its IUPAC name is dimethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
• PubChem CID: 19202145
• Molecular Formula: C26H31NO7S
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.18
• IUPAC Name: dimethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
• SMILES: COC(=O)c1c(NC(=O)/C=C/c2ccc(OCCC(C)C)c(OC)c2)sc2c1C(C(=O)OC)CC2
• InChI: InChI=1S/C26H31NO7S/c1-15(2)12-13-34-18-9-6-16(14-19(18)31-3)7-11-21(28)27-24-23(26(30)33-5)22-17(25(29)32-4)8-10-20(22)35-24/h6-7,9,11,14-15,17H,8,10,12-13H2,1-5H3,(H,27,28)/b11-7+
• InChIKey: PBVWDXBCNXHGFH-YRNVUSSQSA-N
• XLogP: 4.82
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?

The IUPAC name of dimethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (CID 19202145) is dimethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.

What is the SMILES notation for dimethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?

The canonical SMILES for dimethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is COC(=O)c1c(NC(=O)/C=C/c2ccc(OCCC(C)C)c(OC)c2)sc2c1C(C(=O)OC)CC2.

What is the InChIKey of dimethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?

The InChIKey is PBVWDXBCNXHGFH-YRNVUSSQSA-N. The full InChI is InChI=1S/C26H31NO7S/c1-15(2)12-13-34-18-9-6-16(14-19(18)31-3)7-11-21(28)27-24-23(26(30)33-5)22-17(25(29)32-4)8-10-20(22)35-24/h6-7,9,11,14-15,17H,8,10,12-13H2,1-5H3,(H,27,28)/b11-7+.

What are the key properties of dimethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?

dimethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate has a molecular weight of 501.60 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 19202145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).