N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide

C20H12ClN3O5S — CID 55778627

IUPACN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H12ClN3O5S/c1-10-16(24(28)29)9-17(30-10)18(25)22-11-6-7-15(14(21)8-11)23-19(26)12-4-2-3-5-13(12)20(23)27/h2-9H,1H3,(H,22,25)
InChIKeyABHSKGRBVITXOH-UHFFFAOYSA-N
MW441.85 g/mol
LogP4.67
Rot. Bonds4

About N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide

N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide (PubChem CID 55778627) has the molecular formula C20H12ClN3O5S and a molecular weight of 441.85 g/mol. Its IUPAC name is N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
PubChem CID55778627
Molecular FormulaC20H12ClN3O5S
Molecular Weight441.85 g/mol
Exact Mass441.02
IUPAC NameN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H12ClN3O5S/c1-10-16(24(28)29)9-17(30-10)18(25)22-11-6-7-15(14(21)8-11)23-19(26)12-4-2-3-5-13(12)20(23)27/h2-9H,1H3,(H,22,25)
InChIKeyABHSKGRBVITXOH-UHFFFAOYSA-N
XLogP4.67
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]thiophene-3-carboxamide
CID 55778635
N-[3-(carbamoylamino)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 31814497
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 76862848
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55778860
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methylsulfonylfuran-2-carboxamide
CID 122193167
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]buta-2,3-dienamide
CID 176547430
5-methyl-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-nitrothiophene-2-carboxamide
CID 31826641
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-ethylfuran-2-carboxamide
CID 122193161
5-methyl-4-nitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 39683107
5-methyl-4-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 55575767
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylsulfonylpropanamide
CID 55778796
N-[2-(methoxymethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 47047327

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The IUPAC name of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide (CID 55778627) is N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide is Cc1sc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The InChIKey is ABHSKGRBVITXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O5S/c1-10-16(24(28)29)9-17(30-10)18(25)22-11-6-7-15(14(21)8-11)23-19(26)12-4-2-3-5-13(12)20(23)27/h2-9H,1H3,(H,22,25).
What are the key properties of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide?
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide has a molecular weight of 441.85 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 55778627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).