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

C20H19ClN2O3S — CID 54733524

IUPACN-(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
SMILESCc1ccc(Cl)cc1NC(=O)c1c(O)c2c3c(sc2[nH]c1=O)CCCCC3
InChIInChI=1S/C20H19ClN2O3S/c1-10-7-8-11(21)9-13(10)22-18(25)16-17(24)15-12-5-3-2-4-6-14(12)27-20(15)23-19(16)26/h7-9H,2-6H2,1H3,(H,22,25)(H2,23,24,26)
InChIKeyQCYHERSRBWJECI-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.78
Rot. Bonds2

About 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

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 (PubChem CID 54733524) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID54733524
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC NameN-(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
SMILESCc1ccc(Cl)cc1NC(=O)c1c(O)c2c3c(sc2[nH]c1=O)CCCCC3
InChIInChI=1S/C20H19ClN2O3S/c1-10-7-8-11(21)9-13(10)22-18(25)16-17(24)15-12-5-3-2-4-6-14(12)27-20(15)23-19(16)26/h7-9H,2-6H2,1H3,(H,22,25)(H2,23,24,26)
InChIKeyQCYHERSRBWJECI-UHFFFAOYSA-N
XLogP4.78
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-(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
N-(3,5-dichlorophenyl)-4-hydroxy-7-methyl-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
CID 54733460
N-(2,4-dichlorophenyl)-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 54706358
4-hydroxy-2-oxo-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
CID 54733435
5-N-(2,4-dichlorophenyl)-4-hydroxy-2-N,2-N,3-trimethyl-6-oxo-7H-thieno[2,3-b]pyridine-2,5-dicarboxamide
CID 54727878
2-amino-N-(2,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4514007
N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24647446
N-(5-chloro-2-methylphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 66495704
N-(5-chloro-2-methylphenyl)-2-[4-(4-chlorophenyl)-3,5-dioxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-6-yl]acetamide
CID 2134259
N-(5-chloro-2-methylphenyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 66495293
N-(5-chloro-2-methylphenyl)-3,5-dimethylbenzamide
CID 918666

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(Cl)cc1NC(=O)c1c(O)c2c3c(sc2[nH]c1=O)CCCCC3.
What is the InChIKey of 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?
The InChIKey is QCYHERSRBWJECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-10-7-8-11(21)9-13(10)22-18(25)16-17(24)15-12-5-3-2-4-6-14(12)27-20(15)23-19(16)26/h7-9H,2-6H2,1H3,(H,22,25)(H2,23,24,26).
What are the key properties of 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?
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 has a molecular weight of 402.90 g/mol, XLogP of 4.78, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54733524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).