N-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C22H21NO3S — CID 7947543

IUPACN-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc3c(s2)-c2ccc(OC)cc2CC3)cc1
InChIInChI=1S/C22H21NO3S/c1-3-26-17-8-6-16(7-9-17)23-22(24)20-13-15-5-4-14-12-18(25-2)10-11-19(14)21(15)27-20/h6-13H,3-5H2,1-2H3,(H,23,24)
InChIKeyMEPGWZKDUGQLQC-UHFFFAOYSA-N
MW379.48 g/mol
LogP5.17
Rot. Bonds5

About N-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 7947543) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID7947543
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC NameN-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc3c(s2)-c2ccc(OC)cc2CC3)cc1
InChIInChI=1S/C22H21NO3S/c1-3-26-17-8-6-16(7-9-17)23-22(24)20-13-15-5-4-14-12-18(25-2)10-11-19(14)21(15)27-20/h6-13H,3-5H2,1-2H3,(H,23,24)
InChIKeyMEPGWZKDUGQLQC-UHFFFAOYSA-N
XLogP5.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947383
methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 2739690
N-(2-ethyl-6-methylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7900221
N-(2,4-dimethylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947191
N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 55825894
N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 8701361
methyl 2-[(2-acetyl-4,5-dihydrobenzo[g][1]benzothiol-7-yl)oxy]acetate
CID 143267988
N-(4-methoxyphenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 6623288
N-(4-methoxyphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602484
ethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate
CID 17421979
2-bromo-N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-5-methoxybenzamide
CID 112789539
N-(4-ethoxyphenyl)-2,4-dimethoxybenzamide
CID 669318

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 7947543) is N-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is CCOc1ccc(NC(=O)c2cc3c(s2)-c2ccc(OC)cc2CC3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is MEPGWZKDUGQLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-3-26-17-8-6-16(7-9-17)23-22(24)20-13-15-5-4-14-12-18(25-2)10-11-19(14)21(15)27-20/h6-13H,3-5H2,1-2H3,(H,23,24).
What are the key properties of N-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 379.48 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 7947543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).