16-hydroxy-15-phenylsulfanyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one

C21H18N2O2S2 — CID 3124079

IUPAC16-hydroxy-15-phenylsulfanyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one
SMILESO=c1c2c(nc3n1CCCCC3)sc1c(O)c(Sc3ccccc3)ccc12
InChIInChI=1S/C21H18N2O2S2/c24-18-15(26-13-7-3-1-4-8-13)11-10-14-17-20(27-19(14)18)22-16-9-5-2-6-12-23(16)21(17)25/h1,3-4,7-8,10-11,24H,2,5-6,9,12H2
InChIKeyCVDIEHJKOVKMEC-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.19
Rot. Bonds2

About 16-hydroxy-15-phenylsulfanyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one

16-hydroxy-15-phenylsulfanyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one (PubChem CID 3124079) has the molecular formula C21H18N2O2S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 16-hydroxy-15-phenylsulfanyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one.

Molecular Properties

Compound Name16-hydroxy-15-phenylsulfanyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one
PubChem CID3124079
Molecular FormulaC21H18N2O2S2
Molecular Weight394.52 g/mol
Exact Mass394.08
IUPAC Name16-hydroxy-15-phenylsulfanyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one
SMILESO=c1c2c(nc3n1CCCCC3)sc1c(O)c(Sc3ccccc3)ccc12
InChIInChI=1S/C21H18N2O2S2/c24-18-15(26-13-7-3-1-4-8-13)11-10-14-17-20(27-19(14)18)22-16-9-5-2-6-12-23(16)21(17)25/h1,3-4,7-8,10-11,24H,2,5-6,9,12H2
InChIKeyCVDIEHJKOVKMEC-UHFFFAOYSA-N
XLogP5.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 16-hydroxy-15-phenylsulfanyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one with MolForge

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Related Compounds

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CID 44542941
15-bromo-16-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one
CID 1112372
N,4-dimethyl-2-oxo-N-pentan-3-yl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 55733399
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4-methyl-N-(2-methylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 22520669
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 24591946
N-(3-benzamido-2-methylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 60535056
N-(1-aminopropan-2-yl)-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 119581495
4-methyl-2-oxo-N-[(1-phenylcyclobutyl)methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 24614572

Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-15-phenylsulfanyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one?
The IUPAC name of 16-hydroxy-15-phenylsulfanyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one (CID 3124079) is 16-hydroxy-15-phenylsulfanyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one.
What is the SMILES notation for 16-hydroxy-15-phenylsulfanyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one?
The canonical SMILES for 16-hydroxy-15-phenylsulfanyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one is O=c1c2c(nc3n1CCCCC3)sc1c(O)c(Sc3ccccc3)ccc12.
What is the InChIKey of 16-hydroxy-15-phenylsulfanyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one?
The InChIKey is CVDIEHJKOVKMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S2/c24-18-15(26-13-7-3-1-4-8-13)11-10-14-17-20(27-19(14)18)22-16-9-5-2-6-12-23(16)21(17)25/h1,3-4,7-8,10-11,24H,2,5-6,9,12H2.
What are the key properties of 16-hydroxy-15-phenylsulfanyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one?
16-hydroxy-15-phenylsulfanyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one has a molecular weight of 394.52 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxy-15-phenylsulfanyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one is sourced from PubChem (CID 3124079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).