16-(2-hydroxyphenyl)sulfanyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-15-carbaldehyde

C22H20N2O3S2 — CID 44542941

IUPAC16-(2-hydroxyphenyl)sulfanyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-15-carbaldehyde
SMILESO=CC1=C(Sc2ccccc2O)c2sc3nc4n(c(=O)c3c2CC1)CCCCC4
InChIInChI=1S/C22H20N2O3S2/c25-12-13-9-10-14-18-21(23-17-8-2-1-5-11-24(17)22(18)27)29-20(14)19(13)28-16-7-4-3-6-15(16)26/h3-4,6-7,12,26H,1-2,5,8-11H2
InChIKeyACTOFYDEBSWFFO-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.54
Rot. Bonds3

About 16-(2-hydroxyphenyl)sulfanyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-15-carbaldehyde

16-(2-hydroxyphenyl)sulfanyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-15-carbaldehyde (PubChem CID 44542941) has the molecular formula C22H20N2O3S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 16-(2-hydroxyphenyl)sulfanyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-15-carbaldehyde.

Molecular Properties

Compound Name16-(2-hydroxyphenyl)sulfanyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-15-carbaldehyde
PubChem CID44542941
Molecular FormulaC22H20N2O3S2
Molecular Weight424.55 g/mol
Exact Mass424.09
IUPAC Name16-(2-hydroxyphenyl)sulfanyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-15-carbaldehyde
SMILESO=CC1=C(Sc2ccccc2O)c2sc3nc4n(c(=O)c3c2CC1)CCCCC4
InChIInChI=1S/C22H20N2O3S2/c25-12-13-9-10-14-18-21(23-17-8-2-1-5-11-24(17)22(18)27)29-20(14)19(13)28-16-7-4-3-6-15(16)26/h3-4,6-7,12,26H,1-2,5,8-11H2
InChIKeyACTOFYDEBSWFFO-UHFFFAOYSA-N
XLogP4.54
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 16-(2-hydroxyphenyl)sulfanyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-15-carbaldehyde with MolForge

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Related Compounds

3-[(15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraen-16-yl)sulfanyl]propanoic acid
CID 44542644
10-oxo-17-propylsulfanyl-19-thia-2,9-diazatetracyclo[9.8.0.03,9.012,18]nonadeca-1(11),2,12(18),16-tetraene-16-carbaldehyde
CID 44542944
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
19-thia-2,10-diazatetracyclo[10.7.0.03,10.013,18]nonadeca-1(12),2,13(18)-trien-11-one
CID 59381641
1-hydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 86150310
ethyl 16-chloro-15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-6-carboxylate
CID 59381668
[(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 3-iodobenzoate
CID 3124383
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
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
4-methyl-2-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 40647285
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
4-methyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 40647286

Frequently Asked Questions

What is the IUPAC name of 16-(2-hydroxyphenyl)sulfanyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-15-carbaldehyde?
The IUPAC name of 16-(2-hydroxyphenyl)sulfanyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-15-carbaldehyde (CID 44542941) is 16-(2-hydroxyphenyl)sulfanyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-15-carbaldehyde.
What is the SMILES notation for 16-(2-hydroxyphenyl)sulfanyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-15-carbaldehyde?
The canonical SMILES for 16-(2-hydroxyphenyl)sulfanyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-15-carbaldehyde is O=CC1=C(Sc2ccccc2O)c2sc3nc4n(c(=O)c3c2CC1)CCCCC4.
What is the InChIKey of 16-(2-hydroxyphenyl)sulfanyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-15-carbaldehyde?
The InChIKey is ACTOFYDEBSWFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S2/c25-12-13-9-10-14-18-21(23-17-8-2-1-5-11-24(17)22(18)27)29-20(14)19(13)28-16-7-4-3-6-15(16)26/h3-4,6-7,12,26H,1-2,5,8-11H2.
What are the key properties of 16-(2-hydroxyphenyl)sulfanyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-15-carbaldehyde?
16-(2-hydroxyphenyl)sulfanyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-15-carbaldehyde has a molecular weight of 424.55 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2-hydroxyphenyl)sulfanyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-15-carbaldehyde is sourced from PubChem (CID 44542941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).