N-(3,5-dimethoxyphenyl)-3-hydroxy-5-oxo-8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-triene-4-carboxamide

C21H22N2O5S — CID 54733531

IUPACN-(3,5-dimethoxyphenyl)-3-hydroxy-5-oxo-8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-triene-4-carboxamide
SMILESCOc1cc(NC(=O)c2c(O)c3c4c(sc3[nH]c2=O)CCCCC4)cc(OC)c1
InChIInChI=1S/C21H22N2O5S/c1-27-12-8-11(9-13(10-12)28-2)22-19(25)17-18(24)16-14-6-4-3-5-7-15(14)29-21(16)23-20(17)26/h8-10H,3-7H2,1-2H3,(H,22,25)(H2,23,24,26)
InChIKeyZISVRRUCOYKSNR-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.83
Rot. Bonds4

About N-(3,5-dimethoxyphenyl)-3-hydroxy-5-oxo-8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-triene-4-carboxamide

N-(3,5-dimethoxyphenyl)-3-hydroxy-5-oxo-8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-triene-4-carboxamide (PubChem CID 54733531) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-3-hydroxy-5-oxo-8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-triene-4-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-3-hydroxy-5-oxo-8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-triene-4-carboxamide
PubChem CID54733531
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC NameN-(3,5-dimethoxyphenyl)-3-hydroxy-5-oxo-8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-triene-4-carboxamide
SMILESCOc1cc(NC(=O)c2c(O)c3c4c(sc3[nH]c2=O)CCCCC4)cc(OC)c1
InChIInChI=1S/C21H22N2O5S/c1-27-12-8-11(9-13(10-12)28-2)22-19(25)17-18(24)16-14-6-4-3-5-7-15(14)29-21(16)23-20(17)26/h8-10H,3-7H2,1-2H3,(H,22,25)(H2,23,24,26)
InChIKeyZISVRRUCOYKSNR-UHFFFAOYSA-N
XLogP3.83
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetamidophenyl)-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
CID 54733442
N-(5-chloro-2-methylphenyl)-3-hydroxy-5-oxo-8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-triene-4-carboxamide
CID 54733524
4-hydroxy-2-oxo-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
CID 54733435
N-(3,5-dimethoxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 1460094
4-hydroxy-N-(4-methoxyphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 54706028
(7R)-4-hydroxy-7-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
CID 95094915
N-(3,5-dimethoxyphenyl)-4-hydroxy-2-oxo-1H-1,8-naphthyridine-3-carboxamide
CID 54726859
(7S)-4-hydroxy-7-methyl-2-oxo-N-(4-sulfamoylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
CID 95094952
methyl 2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1167079
2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 3579729
propyl 2-[(3,5-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4167613
2-amino-N-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2291582

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-3-hydroxy-5-oxo-8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-triene-4-carboxamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-3-hydroxy-5-oxo-8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-triene-4-carboxamide (CID 54733531) is N-(3,5-dimethoxyphenyl)-3-hydroxy-5-oxo-8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-triene-4-carboxamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-3-hydroxy-5-oxo-8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-triene-4-carboxamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-3-hydroxy-5-oxo-8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-triene-4-carboxamide is COc1cc(NC(=O)c2c(O)c3c4c(sc3[nH]c2=O)CCCCC4)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-3-hydroxy-5-oxo-8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-triene-4-carboxamide?
The InChIKey is ZISVRRUCOYKSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-27-12-8-11(9-13(10-12)28-2)22-19(25)17-18(24)16-14-6-4-3-5-7-15(14)29-21(16)23-20(17)26/h8-10H,3-7H2,1-2H3,(H,22,25)(H2,23,24,26).
What are the key properties of N-(3,5-dimethoxyphenyl)-3-hydroxy-5-oxo-8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-triene-4-carboxamide?
N-(3,5-dimethoxyphenyl)-3-hydroxy-5-oxo-8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-triene-4-carboxamide has a molecular weight of 414.48 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-3-hydroxy-5-oxo-8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-triene-4-carboxamide is sourced from PubChem (CID 54733531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).