4-[5-[(3-aminophenyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide

C21H17N3O2S2 — CID 138857434

IUPAC4-[5-[(3-aminophenyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide
SMILESNC(=O)c1cc2c(-c3ccc(C(=O)NCc4cccc(N)c4)s3)cccc2s1
InChIInChI=1S/C21H17N3O2S2/c22-13-4-1-3-12(9-13)11-24-21(26)18-8-7-17(27-18)14-5-2-6-16-15(14)10-19(28-16)20(23)25/h1-10H,11,22H2,(H2,23,25)(H,24,26)
InChIKeySDZHQRUPXPKDOD-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.24
Rot. Bonds5

About 4-[5-[(3-aminophenyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide

4-[5-[(3-aminophenyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 138857434) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 4-[5-[(3-aminophenyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-[5-[(3-aminophenyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID138857434
Molecular FormulaC21H17N3O2S2
Molecular Weight407.52 g/mol
Exact Mass407.08
IUPAC Name4-[5-[(3-aminophenyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide
SMILESNC(=O)c1cc2c(-c3ccc(C(=O)NCc4cccc(N)c4)s3)cccc2s1
InChIInChI=1S/C21H17N3O2S2/c22-13-4-1-3-12(9-13)11-24-21(26)18-8-7-17(27-18)14-5-2-6-16-15(14)10-19(28-16)20(23)25/h1-10H,11,22H2,(H2,23,25)(H,24,26)
InChIKeySDZHQRUPXPKDOD-UHFFFAOYSA-N
XLogP4.24
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 8197605
N-[3-[[2-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 9074003
N-[3-[[2-[(dipropylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 151826414
4-[5-(Cyclopropylcarbamoyl)thiophen-2-yl]-1-benzothiophene-2-carboxamide
CID 138857432
Dyrk1A/B-IN-1
CID 145946110
SARS-CoV-2 PLpro Inhibitor, 59
CID 156907305
N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-1-benzothiophene-2-carboxamide
CID 122183774
N-hydroxy-6-((phenylamino)methyl)benzo[b]thiophene-2-carboxamide
CID 44440687
N-[2-[[5-(4-phenyl-2,3-dihydroindole-1-carbonyl)thiophen-2-yl]methylamino]ethyl]acetamide
CID 164614217
SARS-CoV-2 PLpro Inhibitor, 45
CID 156907291
SARS-CoV-2 PLpro Inhibitor, 55
CID 156907301
SARS-CoV-2 PLpro Inhibitor, 97
CID 156907336

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-aminophenyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-[5-[(3-aminophenyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide (CID 138857434) is 4-[5-[(3-aminophenyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-[5-[(3-aminophenyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-[5-[(3-aminophenyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide is NC(=O)c1cc2c(-c3ccc(C(=O)NCc4cccc(N)c4)s3)cccc2s1.
What is the InChIKey of 4-[5-[(3-aminophenyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is SDZHQRUPXPKDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S2/c22-13-4-1-3-12(9-13)11-24-21(26)18-8-7-17(27-18)14-5-2-6-16-15(14)10-19(28-16)20(23)25/h1-10H,11,22H2,(H2,23,25)(H,24,26).
What are the key properties of 4-[5-[(3-aminophenyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide?
4-[5-[(3-aminophenyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-aminophenyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 138857434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).