2-N,5-N-bis[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide

C24H26Cl2N4O4S3 — CID 44514810

About 2-N,5-N-bis[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide

2-N,5-N-bis[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide (PubChem CID 44514810) has the molecular formula C24H26Cl2N4O4S3 and a molecular weight of 601.60 g/mol. Its IUPAC name is 2-N,5-N-bis[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-N,5-N-bis[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide
• PubChem CID: 44514810
• Molecular Formula: C24H26Cl2N4O4S3
• Molecular Weight: 601.60 g/mol
• Exact Mass: 600.05
• IUPAC Name: 2-N,5-N-bis[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide
• SMILES: CCCOc1c(C(=O)N/N=C(/C)c2ccc(Cl)s2)sc(C(=O)N/N=C(/C)c2ccc(Cl)s2)c1OCCC
• InChI: InChI=1S/C24H26Cl2N4O4S3/c1-5-11-33-19-20(34-12-6-2)22(24(32)30-28-14(4)16-8-10-18(26)36-16)37-21(19)23(31)29-27-13(3)15-7-9-17(25)35-15/h7-10H,5-6,11-12H2,1-4H3,(H,29,31)(H,30,32)/b27-13-,28-14-
• InChIKey: YKTPEJASFLWUTR-JEGUCOMDSA-N
• XLogP: 7.06
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.60
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N,5-N-bis[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide?

The IUPAC name of 2-N,5-N-bis[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide (CID 44514810) is 2-N,5-N-bis[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide.

What is the SMILES notation for 2-N,5-N-bis[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide?

The canonical SMILES for 2-N,5-N-bis[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide is CCCOc1c(C(=O)N/N=C(/C)c2ccc(Cl)s2)sc(C(=O)N/N=C(/C)c2ccc(Cl)s2)c1OCCC.

What is the InChIKey of 2-N,5-N-bis[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide?

The InChIKey is YKTPEJASFLWUTR-JEGUCOMDSA-N. The full InChI is InChI=1S/C24H26Cl2N4O4S3/c1-5-11-33-19-20(34-12-6-2)22(24(32)30-28-14(4)16-8-10-18(26)36-16)37-21(19)23(31)29-27-13(3)15-7-9-17(25)35-15/h7-10H,5-6,11-12H2,1-4H3,(H,29,31)(H,30,32)/b27-13-,28-14-.

What are the key properties of 2-N,5-N-bis[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide?

2-N,5-N-bis[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide has a molecular weight of 601.60 g/mol, XLogP of 7.06, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,5-N-bis[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide is sourced from PubChem (CID 44514810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).