2-(4-chlorophenyl)-5-[4-[3-[ethyl-(1-hydroxy-3-methylbutylidene)-λ4-sulfanyl]propoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one

C29H34ClNO4S2 — CID 143973814

About 2-(4-chlorophenyl)-5-[4-[3-[ethyl-(1-hydroxy-3-methylbutylidene)-λ4-sulfanyl]propoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one

2-(4-chlorophenyl)-5-[4-[3-[ethyl-(1-hydroxy-3-methylbutylidene)-λ4-sulfanyl]propoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 143973814) has the molecular formula C29H34ClNO4S2 and a molecular weight of 560.18 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[4-[3-[ethyl-(1-hydroxy-3-methylbutylidene)-λ4-sulfanyl]propoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-5-[4-[3-[ethyl-(1-hydroxy-3-methylbutylidene)-λ4-sulfanyl]propoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
• PubChem CID: 143973814
• Molecular Formula: C29H34ClNO4S2
• Molecular Weight: 560.18 g/mol
• Exact Mass: 559.16
• IUPAC Name: 2-(4-chlorophenyl)-5-[4-[3-[ethyl-(1-hydroxy-3-methylbutylidene)-λ4-sulfanyl]propoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
• SMILES: CCS(CCCOc1ccc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)cc1OC)=C(O)CC(C)C
• InChI: InChI=1S/C29H34ClNO4S2/c1-5-37(27(32)15-19(2)3)14-6-13-35-24-12-11-23(17-25(24)34-4)31-18-21-16-26(36-28(21)29(31)33)20-7-9-22(30)10-8-20/h7-12,16-17,19,32H,5-6,13-15,18H2,1-4H3
• InChIKey: HWEXTWZCECXJNX-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.18
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[4-[3-[ethyl-(1-hydroxy-3-methylbutylidene)-λ4-sulfanyl]propoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?

The IUPAC name of 2-(4-chlorophenyl)-5-[4-[3-[ethyl-(1-hydroxy-3-methylbutylidene)-λ4-sulfanyl]propoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one (CID 143973814) is 2-(4-chlorophenyl)-5-[4-[3-[ethyl-(1-hydroxy-3-methylbutylidene)-λ4-sulfanyl]propoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one.

What is the SMILES notation for 2-(4-chlorophenyl)-5-[4-[3-[ethyl-(1-hydroxy-3-methylbutylidene)-λ4-sulfanyl]propoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?

The canonical SMILES for 2-(4-chlorophenyl)-5-[4-[3-[ethyl-(1-hydroxy-3-methylbutylidene)-λ4-sulfanyl]propoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one is CCS(CCCOc1ccc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)cc1OC)=C(O)CC(C)C.

What is the InChIKey of 2-(4-chlorophenyl)-5-[4-[3-[ethyl-(1-hydroxy-3-methylbutylidene)-λ4-sulfanyl]propoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?

The InChIKey is HWEXTWZCECXJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClNO4S2/c1-5-37(27(32)15-19(2)3)14-6-13-35-24-12-11-23(17-25(24)34-4)31-18-21-16-26(36-28(21)29(31)33)20-7-9-22(30)10-8-20/h7-12,16-17,19,32H,5-6,13-15,18H2,1-4H3.

What are the key properties of 2-(4-chlorophenyl)-5-[4-[3-[ethyl-(1-hydroxy-3-methylbutylidene)-λ4-sulfanyl]propoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?

2-(4-chlorophenyl)-5-[4-[3-[ethyl-(1-hydroxy-3-methylbutylidene)-λ4-sulfanyl]propoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 560.18 g/mol, XLogP of 8.03, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-5-[4-[3-[ethyl-(1-hydroxy-3-methylbutylidene)-λ4-sulfanyl]propoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 143973814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).