5-chloro-N-(1,3-dioxoisoindol-5-yl)thiophene-2-carboxamide

C13H7ClN2O3S — CID 3612019

IUPAC5-chloro-N-(1,3-dioxoisoindol-5-yl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(Cl)s1
InChIInChI=1S/C13H7ClN2O3S/c14-10-4-3-9(20-10)13(19)15-6-1-2-7-8(5-6)12(18)16-11(7)17/h1-5H,(H,15,19)(H,16,17,18)
InChIKeyPIPQIFNHBHQVEK-UHFFFAOYSA-N
MW306.73 g/mol
LogP2.54
Rot. Bonds2

About 5-chloro-N-(1,3-dioxoisoindol-5-yl)thiophene-2-carboxamide

5-chloro-N-(1,3-dioxoisoindol-5-yl)thiophene-2-carboxamide (PubChem CID 3612019) has the molecular formula C13H7ClN2O3S and a molecular weight of 306.73 g/mol. Its IUPAC name is 5-chloro-N-(1,3-dioxoisoindol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(1,3-dioxoisoindol-5-yl)thiophene-2-carboxamide
PubChem CID3612019
Molecular FormulaC13H7ClN2O3S
Molecular Weight306.73 g/mol
Exact Mass305.99
IUPAC Name5-chloro-N-(1,3-dioxoisoindol-5-yl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(Cl)s1
InChIInChI=1S/C13H7ClN2O3S/c14-10-4-3-9(20-10)13(19)15-6-1-2-7-8(5-6)12(18)16-11(7)17/h1-5H,(H,15,19)(H,16,17,18)
InChIKeyPIPQIFNHBHQVEK-UHFFFAOYSA-N
XLogP2.54
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.73
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1,3-dioxoisoindol-5-yl)thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-(1,3-dioxoisoindol-5-yl)thiophene-2-carboxamide (CID 3612019) is 5-chloro-N-(1,3-dioxoisoindol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(1,3-dioxoisoindol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-(1,3-dioxoisoindol-5-yl)thiophene-2-carboxamide is O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-(1,3-dioxoisoindol-5-yl)thiophene-2-carboxamide?
The InChIKey is PIPQIFNHBHQVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O3S/c14-10-4-3-9(20-10)13(19)15-6-1-2-7-8(5-6)12(18)16-11(7)17/h1-5H,(H,15,19)(H,16,17,18).
What are the key properties of 5-chloro-N-(1,3-dioxoisoindol-5-yl)thiophene-2-carboxamide?
5-chloro-N-(1,3-dioxoisoindol-5-yl)thiophene-2-carboxamide has a molecular weight of 306.73 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1,3-dioxoisoindol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 3612019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).