N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C21H18N2O2S — CID 8701361

IUPACN-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)c2cc3c(s2)-c2ccccc2CC3)cc1
InChIInChI=1S/C21H18N2O2S/c1-13(24)22-16-8-10-17(11-9-16)23-21(25)19-12-15-7-6-14-4-2-3-5-18(14)20(15)26-19/h2-5,8-12H,6-7H2,1H3,(H,22,24)(H,23,25)
InChIKeyMYNSXDXAGJWTJZ-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.72
Rot. Bonds3

About N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 8701361) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID8701361
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC NameN-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)c2cc3c(s2)-c2ccccc2CC3)cc1
InChIInChI=1S/C21H18N2O2S/c1-13(24)22-16-8-10-17(11-9-16)23-21(25)19-12-15-7-6-14-4-2-3-5-18(14)20(15)26-19/h2-5,8-12H,6-7H2,1H3,(H,22,24)(H,23,25)
InChIKeyMYNSXDXAGJWTJZ-UHFFFAOYSA-N
XLogP4.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 46533370
N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 1490444
[2-(4-acetamidoanilino)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 16512729
N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 55825894
N-(4-imidazol-1-ylphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 37189410
4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 2826309
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 42490965
N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 3683314
N-(4-methyl-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 35027260
4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid
CID 137370062
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 43018348
N-(3-hydroxy-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 18109304

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 8701361) is N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is CC(=O)Nc1ccc(NC(=O)c2cc3c(s2)-c2ccccc2CC3)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is MYNSXDXAGJWTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-13(24)22-16-8-10-17(11-9-16)23-21(25)19-12-15-7-6-14-4-2-3-5-18(14)20(15)26-19/h2-5,8-12H,6-7H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 362.45 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 8701361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).