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

C20H24N2O2S2 — CID 44542944

IUPAC10-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
SMILESCCCSC1=C(C=O)CCCc2c1sc1nc3n(c(=O)c21)CCCCC3
InChIInChI=1S/C20H24N2O2S2/c1-2-11-25-17-13(12-23)7-6-8-14-16-19(26-18(14)17)21-15-9-4-3-5-10-22(15)20(16)24/h12H,2-11H2,1H3
InChIKeyDNWBMGUARKIDNZ-UHFFFAOYSA-N
MW388.56 g/mol
LogP4.57
Rot. Bonds4

About 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

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 (PubChem CID 44542944) has the molecular formula C20H24N2O2S2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID44542944
Molecular FormulaC20H24N2O2S2
Molecular Weight388.56 g/mol
Exact Mass388.13
IUPAC Name10-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
SMILESCCCSC1=C(C=O)CCCc2c1sc1nc3n(c(=O)c21)CCCCC3
InChIInChI=1S/C20H24N2O2S2/c1-2-11-25-17-13(12-23)7-6-8-14-16-19(26-18(14)17)21-15-9-4-3-5-10-22(15)20(16)24/h12H,2-11H2,1H3
InChIKeyDNWBMGUARKIDNZ-UHFFFAOYSA-N
XLogP4.57
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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
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
19-thia-2,10-diazatetracyclo[10.7.0.03,10.013,18]nonadeca-1(12),2,13(18)-trien-11-one
CID 59381641
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
N-butan-2-yl-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 22520568
[(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-[(2S)-pentan-2-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 2441028
N-[2-(ethylamino)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 119504817
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-oxo-1-(propylamino)propan-2-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 51198386
N-[(2S)-1-aminopropan-2-yl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride
CID 120507114
N-[2-(ethylamino)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride
CID 119504816

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCSC1=C(C=O)CCCc2c1sc1nc3n(c(=O)c21)CCCCC3.
What is the InChIKey of 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?
The InChIKey is DNWBMGUARKIDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S2/c1-2-11-25-17-13(12-23)7-6-8-14-16-19(26-18(14)17)21-15-9-4-3-5-10-22(15)20(16)24/h12H,2-11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 388.56 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44542944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).