5-(3-acetamidopyrrolidine-1-carbonyl)-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2-carboxamide

C24H22Cl2N4O4S2 — CID 11713859

IUPAC5-(3-acetamidopyrrolidine-1-carbonyl)-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2-carboxamide
SMILESCC(=O)NC1CCN(C(=O)c2ccc(C(=O)N/N=C(\C)c3csc(-c4ccc(Cl)c(Cl)c4)c3O)s2)C1
InChIInChI=1S/C24H22Cl2N4O4S2/c1-12(16-11-35-22(21(16)32)14-3-4-17(25)18(26)9-14)28-29-23(33)19-5-6-20(36-19)24(34)30-8-7-15(10-30)27-13(2)31/h3-6,9,11,15,32H,7-8,10H2,1-2H3,(H,27,31)(H,29,33)/b28-12+
InChIKeyFAANFTVLFYMHPW-KVSWJAHQSA-N
MW565.50 g/mol
LogP4.99
Rot. Bonds6

About 5-(3-acetamidopyrrolidine-1-carbonyl)-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2-carboxamide

5-(3-acetamidopyrrolidine-1-carbonyl)-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2-carboxamide (PubChem CID 11713859) has the molecular formula C24H22Cl2N4O4S2 and a molecular weight of 565.50 g/mol. Its IUPAC name is 5-(3-acetamidopyrrolidine-1-carbonyl)-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-acetamidopyrrolidine-1-carbonyl)-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2-carboxamide
PubChem CID11713859
Molecular FormulaC24H22Cl2N4O4S2
Molecular Weight565.50 g/mol
Exact Mass564.05
IUPAC Name5-(3-acetamidopyrrolidine-1-carbonyl)-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2-carboxamide
SMILESCC(=O)NC1CCN(C(=O)c2ccc(C(=O)N/N=C(\C)c3csc(-c4ccc(Cl)c(Cl)c4)c3O)s2)C1
InChIInChI=1S/C24H22Cl2N4O4S2/c1-12(16-11-35-22(21(16)32)14-3-4-17(25)18(26)9-14)28-29-23(33)19-5-6-20(36-19)24(34)30-8-7-15(10-30)27-13(2)31/h3-6,9,11,15,32H,7-8,10H2,1-2H3,(H,27,31)(H,29,33)/b28-12+
InChIKeyFAANFTVLFYMHPW-KVSWJAHQSA-N
XLogP4.99
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.50
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-acetamidopyrrolidine-1-carbonyl)-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2-carboxamide?
The IUPAC name of 5-(3-acetamidopyrrolidine-1-carbonyl)-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2-carboxamide (CID 11713859) is 5-(3-acetamidopyrrolidine-1-carbonyl)-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-acetamidopyrrolidine-1-carbonyl)-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2-carboxamide?
The canonical SMILES for 5-(3-acetamidopyrrolidine-1-carbonyl)-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2-carboxamide is CC(=O)NC1CCN(C(=O)c2ccc(C(=O)N/N=C(\C)c3csc(-c4ccc(Cl)c(Cl)c4)c3O)s2)C1.
What is the InChIKey of 5-(3-acetamidopyrrolidine-1-carbonyl)-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2-carboxamide?
The InChIKey is FAANFTVLFYMHPW-KVSWJAHQSA-N. The full InChI is InChI=1S/C24H22Cl2N4O4S2/c1-12(16-11-35-22(21(16)32)14-3-4-17(25)18(26)9-14)28-29-23(33)19-5-6-20(36-19)24(34)30-8-7-15(10-30)27-13(2)31/h3-6,9,11,15,32H,7-8,10H2,1-2H3,(H,27,31)(H,29,33)/b28-12+.
What are the key properties of 5-(3-acetamidopyrrolidine-1-carbonyl)-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2-carboxamide?
5-(3-acetamidopyrrolidine-1-carbonyl)-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2-carboxamide has a molecular weight of 565.50 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetamidopyrrolidine-1-carbonyl)-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 11713859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).