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

C22H20N2O4S — CID 60602188

IUPACN-(2-carbamoyl-4,5-dimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc3c(s2)-c2ccccc2CC3)c(C(N)=O)cc1OC
InChIInChI=1S/C22H20N2O4S/c1-27-17-10-15(21(23)25)16(11-18(17)28-2)24-22(26)19-9-13-8-7-12-5-3-4-6-14(12)20(13)29-19/h3-6,9-11H,7-8H2,1-2H3,(H2,23,25)(H,24,26)
InChIKeyOGKZRYWUSOUFAZ-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.88
Rot. Bonds5

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

N-(2-carbamoyl-4,5-dimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 60602188) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-(2-carbamoyl-4,5-dimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-(2-carbamoyl-4,5-dimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID60602188
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC NameN-(2-carbamoyl-4,5-dimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc3c(s2)-c2ccccc2CC3)c(C(N)=O)cc1OC
InChIInChI=1S/C22H20N2O4S/c1-27-17-10-15(21(23)25)16(11-18(17)28-2)24-22(26)19-9-13-8-7-12-5-3-4-6-14(12)20(13)29-19/h3-6,9-11H,7-8H2,1-2H3,(H2,23,25)(H,24,26)
InChIKeyOGKZRYWUSOUFAZ-UHFFFAOYSA-N
XLogP3.88
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(3,4-dimethoxybenzoyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 25393836
N-[2-(3-amino-3-oxopropoxy)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 60530751
N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 1490444
4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 2826309
N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 8701361
methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate
CID 60618704
2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide
CID 134024021
2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid
CID 120702374
N-(3-oxo-1,2-dihydroisoindol-4-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 99578371
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

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamoyl-4,5-dimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-(2-carbamoyl-4,5-dimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 60602188) is N-(2-carbamoyl-4,5-dimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-(2-carbamoyl-4,5-dimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-(2-carbamoyl-4,5-dimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is COc1cc(NC(=O)c2cc3c(s2)-c2ccccc2CC3)c(C(N)=O)cc1OC.
What is the InChIKey of N-(2-carbamoyl-4,5-dimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is OGKZRYWUSOUFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-27-17-10-15(21(23)25)16(11-18(17)28-2)24-22(26)19-9-13-8-7-12-5-3-4-6-14(12)20(13)29-19/h3-6,9-11H,7-8H2,1-2H3,(H2,23,25)(H,24,26).
What are the key properties of N-(2-carbamoyl-4,5-dimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-(2-carbamoyl-4,5-dimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamoyl-4,5-dimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 60602188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).