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

C28H27NO7S — CID 19173950

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

dimethyl 2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (PubChem CID 19173950) has the molecular formula C28H27NO7S and a molecular weight of 521.59 g/mol. Its IUPAC name is dimethyl 2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
• PubChem CID: 19173950
• Molecular Formula: C28H27NO7S
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.15
• IUPAC Name: dimethyl 2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
• SMILES: COC(=O)c1c(NC(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)sc2c1C(C(=O)OC)CC2
• InChI: InChI=1S/C28H27NO7S/c1-33-21-15-17(9-12-20(21)36-16-18-7-5-4-6-8-18)10-14-23(30)29-26-25(28(32)35-3)24-19(27(31)34-2)11-13-22(24)37-26/h4-10,12,14-15,19H,11,13,16H2,1-3H3,(H,29,30)/b14-10+
• InChIKey: JZJSTZBLUBQSDE-GXDHUFHOSA-N
• XLogP: 4.98
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	4.98
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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (CID 19173950) is dimethyl 2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is COC(=O)c1c(NC(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)sc2c1C(C(=O)OC)CC2.

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

The InChIKey is JZJSTZBLUBQSDE-GXDHUFHOSA-N. The full InChI is InChI=1S/C28H27NO7S/c1-33-21-15-17(9-12-20(21)36-16-18-7-5-4-6-8-18)10-14-23(30)29-26-25(28(32)35-3)24-19(27(31)34-2)11-13-22(24)37-26/h4-10,12,14-15,19H,11,13,16H2,1-3H3,(H,29,30)/b14-10+.

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

dimethyl 2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate has a molecular weight of 521.59 g/mol, XLogP of 4.98, 9 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-phenylmethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 19173950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).