N-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]thiophene-2-carboxamide

C17H12N2O2S — CID 696714

IUPACN-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccc2c3c(cccc13)C(=O)N2)c1cccs1
InChIInChI=1S/C17H12N2O2S/c20-16-12-4-1-3-11-10(6-7-13(19-16)15(11)12)9-18-17(21)14-5-2-8-22-14/h1-8H,9H2,(H,18,21)(H,19,20)
InChIKeyFYEMGAFBYLDQQO-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.40
Rot. Bonds3

About N-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]thiophene-2-carboxamide

N-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]thiophene-2-carboxamide (PubChem CID 696714) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is N-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]thiophene-2-carboxamide
PubChem CID696714
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC NameN-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccc2c3c(cccc13)C(=O)N2)c1cccs1
InChIInChI=1S/C17H12N2O2S/c20-16-12-4-1-3-11-10(6-7-13(19-16)15(11)12)9-18-17(21)14-5-2-8-22-14/h1-8H,9H2,(H,18,21)(H,19,20)
InChIKeyFYEMGAFBYLDQQO-UHFFFAOYSA-N
XLogP3.40
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(azetidin-3-yl)amino]-2-methyl-N-[(1R)-1-(3-{5-[(pyrrolidin-1-yl)methyl]thiophen-2-yl}phenyl)ethyl]benzamide
CID 155801618
N-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide
CID 155801622
SARS-CoV-2 PLpro Inhibitor, 65
CID 156907310
SARS-CoV-2-IN-95
CID 156907317
SARS-CoV-2 PLpro Inhibitor, 90
CID 156907331
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
Cambridge id 5272675
CID 1377411
4-[5-[(3-Aminophenyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide
CID 138857434
SARS-CoV-2 PLpro Inhibitor, 59
CID 156907305
SARS-CoV-2 PLpro Inhibitor, 66
CID 156907311

Frequently Asked Questions

What is the IUPAC name of N-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]thiophene-2-carboxamide (CID 696714) is N-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]thiophene-2-carboxamide is O=C(NCc1ccc2c3c(cccc13)C(=O)N2)c1cccs1.
What is the InChIKey of N-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]thiophene-2-carboxamide?
The InChIKey is FYEMGAFBYLDQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S/c20-16-12-4-1-3-11-10(6-7-13(19-16)15(11)12)9-18-17(21)14-5-2-8-22-14/h1-8H,9H2,(H,18,21)(H,19,20).
What are the key properties of N-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]thiophene-2-carboxamide?
N-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]thiophene-2-carboxamide has a molecular weight of 308.36 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 696714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).