5-(3,5-dichlorophenyl)-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide

C18H16Cl2N2O3S — CID 56558995

IUPAC5-(3,5-dichlorophenyl)-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
SMILESO=C(NCCCN1C(=O)CCC1=O)c1ccc(-c2cc(Cl)cc(Cl)c2)s1
InChIInChI=1S/C18H16Cl2N2O3S/c19-12-8-11(9-13(20)10-12)14-2-3-15(26-14)18(25)21-6-1-7-22-16(23)4-5-17(22)24/h2-3,8-10H,1,4-7H2,(H,21,25)
InChIKeyCUWMCOHUCUWGSU-UHFFFAOYSA-N
MW411.31 g/mol
LogP3.99
Rot. Bonds6

About 5-(3,5-dichlorophenyl)-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide

5-(3,5-dichlorophenyl)-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide (PubChem CID 56558995) has the molecular formula C18H16Cl2N2O3S and a molecular weight of 411.31 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
PubChem CID56558995
Molecular FormulaC18H16Cl2N2O3S
Molecular Weight411.31 g/mol
Exact Mass410.03
IUPAC Name5-(3,5-dichlorophenyl)-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
SMILESO=C(NCCCN1C(=O)CCC1=O)c1ccc(-c2cc(Cl)cc(Cl)c2)s1
InChIInChI=1S/C18H16Cl2N2O3S/c19-12-8-11(9-13(20)10-12)14-2-3-15(26-14)18(25)21-6-1-7-22-16(23)4-5-17(22)24/h2-3,8-10H,1,4-7H2,(H,21,25)
InChIKeyCUWMCOHUCUWGSU-UHFFFAOYSA-N
XLogP3.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide?
The IUPAC name of 5-(3,5-dichlorophenyl)-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide (CID 56558995) is 5-(3,5-dichlorophenyl)-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(3,5-dichlorophenyl)-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide is O=C(NCCCN1C(=O)CCC1=O)c1ccc(-c2cc(Cl)cc(Cl)c2)s1.
What is the InChIKey of 5-(3,5-dichlorophenyl)-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide?
The InChIKey is CUWMCOHUCUWGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O3S/c19-12-8-11(9-13(20)10-12)14-2-3-15(26-14)18(25)21-6-1-7-22-16(23)4-5-17(22)24/h2-3,8-10H,1,4-7H2,(H,21,25).
What are the key properties of 5-(3,5-dichlorophenyl)-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide?
5-(3,5-dichlorophenyl)-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide has a molecular weight of 411.31 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide is sourced from PubChem (CID 56558995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).