N-[2-(3-amino-3-oxopropoxy)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C22H20N2O3S — CID 60530751

IUPACN-[2-(3-amino-3-oxopropoxy)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESNC(=O)CCOc1ccccc1NC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C22H20N2O3S/c23-20(25)11-12-27-18-8-4-3-7-17(18)24-22(26)19-13-15-10-9-14-5-1-2-6-16(14)21(15)28-19/h1-8,13H,9-12H2,(H2,23,25)(H,24,26)
InChIKeyCXTOHQMEEJAOOI-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.02
Rot. Bonds6

About N-[2-(3-amino-3-oxopropoxy)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-[2-(3-amino-3-oxopropoxy)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 60530751) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[2-(3-amino-3-oxopropoxy)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-amino-3-oxopropoxy)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID60530751
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC NameN-[2-(3-amino-3-oxopropoxy)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESNC(=O)CCOc1ccccc1NC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C22H20N2O3S/c23-20(25)11-12-27-18-8-4-3-7-17(18)24-22(26)19-13-15-10-9-14-5-1-2-6-16(14)21(15)28-19/h1-8,13H,9-12H2,(H2,23,25)(H,24,26)
InChIKeyCXTOHQMEEJAOOI-UHFFFAOYSA-N
XLogP4.02
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-amino-3-oxopropoxy)phenyl]-4,5-dimethylthiophene-2-carboxamide
CID 86999840
4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 2826309
N-(2-carbamoyl-4,5-dimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 60602188
N-(2-ethoxyphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602423
N-(3-hydroxy-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 18109304
2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide
CID 134024021
N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 8701361
N-(3-oxo-1,2-dihydroisoindol-4-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 99578371
2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid
CID 120702374
N-(4-methyl-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 35027260
N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 55825894
methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate
CID 60618704

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-amino-3-oxopropoxy)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-[2-(3-amino-3-oxopropoxy)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 60530751) is N-[2-(3-amino-3-oxopropoxy)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-[2-(3-amino-3-oxopropoxy)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-[2-(3-amino-3-oxopropoxy)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is NC(=O)CCOc1ccccc1NC(=O)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of N-[2-(3-amino-3-oxopropoxy)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is CXTOHQMEEJAOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c23-20(25)11-12-27-18-8-4-3-7-17(18)24-22(26)19-13-15-10-9-14-5-1-2-6-16(14)21(15)28-19/h1-8,13H,9-12H2,(H2,23,25)(H,24,26).
What are the key properties of N-[2-(3-amino-3-oxopropoxy)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-[2-(3-amino-3-oxopropoxy)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-amino-3-oxopropoxy)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 60530751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).