N-(4-amino-2-oxobut-3-enyl)-5-[1-[(2E)-2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylidene]hydrazinyl]-2-methylprop-1-enyl]thiophene-2-carboxamide

C25H24Cl2N4O3S2 — CID 173499633

About N-(4-amino-2-oxobut-3-enyl)-5-[1-[(2E)-2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylidene]hydrazinyl]-2-methylprop-1-enyl]thiophene-2-carboxamide

N-(4-amino-2-oxobut-3-enyl)-5-[1-[(2E)-2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylidene]hydrazinyl]-2-methylprop-1-enyl]thiophene-2-carboxamide (PubChem CID 173499633) has the molecular formula C25H24Cl2N4O3S2 and a molecular weight of 563.53 g/mol. Its IUPAC name is N-(4-amino-2-oxobut-3-enyl)-5-[1-[(2E)-2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylidene]hydrazinyl]-2-methylprop-1-enyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-2-oxobut-3-enyl)-5-[1-[(2E)-2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylidene]hydrazinyl]-2-methylprop-1-enyl]thiophene-2-carboxamide
• PubChem CID: 173499633
• Molecular Formula: C25H24Cl2N4O3S2
• Molecular Weight: 563.53 g/mol
• Exact Mass: 562.07
• IUPAC Name: N-(4-amino-2-oxobut-3-enyl)-5-[1-[(2E)-2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylidene]hydrazinyl]-2-methylprop-1-enyl]thiophene-2-carboxamide
• SMILES: CC(C)=C(N/N=C(\C)c1csc(-c2ccc(Cl)c(Cl)c2)c1O)c1ccc(C(=O)NCC(=O)C=CN)s1
• InChI: InChI=1S/C25H24Cl2N4O3S2/c1-13(2)22(20-6-7-21(36-20)25(34)29-11-16(32)8-9-28)31-30-14(3)17-12-35-24(23(17)33)15-4-5-18(26)19(27)10-15/h4-10,12,31,33H,11,28H2,1-3H3,(H,29,34)/b9-8?,30-14+
• InChIKey: KJNMLSJORBTTRH-UICFMKGISA-N
• XLogP: 6.03
• TPSA: 116.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-oxobut-3-enyl)-5-[1-[(2E)-2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylidene]hydrazinyl]-2-methylprop-1-enyl]thiophene-2-carboxamide?

The IUPAC name of N-(4-amino-2-oxobut-3-enyl)-5-[1-[(2E)-2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylidene]hydrazinyl]-2-methylprop-1-enyl]thiophene-2-carboxamide (CID 173499633) is N-(4-amino-2-oxobut-3-enyl)-5-[1-[(2E)-2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylidene]hydrazinyl]-2-methylprop-1-enyl]thiophene-2-carboxamide.

What is the SMILES notation for N-(4-amino-2-oxobut-3-enyl)-5-[1-[(2E)-2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylidene]hydrazinyl]-2-methylprop-1-enyl]thiophene-2-carboxamide?

The canonical SMILES for N-(4-amino-2-oxobut-3-enyl)-5-[1-[(2E)-2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylidene]hydrazinyl]-2-methylprop-1-enyl]thiophene-2-carboxamide is CC(C)=C(N/N=C(\C)c1csc(-c2ccc(Cl)c(Cl)c2)c1O)c1ccc(C(=O)NCC(=O)C=CN)s1.

What is the InChIKey of N-(4-amino-2-oxobut-3-enyl)-5-[1-[(2E)-2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylidene]hydrazinyl]-2-methylprop-1-enyl]thiophene-2-carboxamide?

The InChIKey is KJNMLSJORBTTRH-UICFMKGISA-N. The full InChI is InChI=1S/C25H24Cl2N4O3S2/c1-13(2)22(20-6-7-21(36-20)25(34)29-11-16(32)8-9-28)31-30-14(3)17-12-35-24(23(17)33)15-4-5-18(26)19(27)10-15/h4-10,12,31,33H,11,28H2,1-3H3,(H,29,34)/b9-8?,30-14+.

What are the key properties of N-(4-amino-2-oxobut-3-enyl)-5-[1-[(2E)-2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylidene]hydrazinyl]-2-methylprop-1-enyl]thiophene-2-carboxamide?

N-(4-amino-2-oxobut-3-enyl)-5-[1-[(2E)-2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylidene]hydrazinyl]-2-methylprop-1-enyl]thiophene-2-carboxamide has a molecular weight of 563.53 g/mol, XLogP of 6.03, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-2-oxobut-3-enyl)-5-[1-[(2E)-2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylidene]hydrazinyl]-2-methylprop-1-enyl]thiophene-2-carboxamide is sourced from PubChem (CID 173499633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).