(3S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile

C19H19N3O5S2 — CID 126551558

IUPAC(3S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
SMILESCN1C(=O)C23C[C@@](C#N)(CCO)C(c4ccc5c(c4)OCO5)N2C(=O)C1(C)S3=S
InChIInChI=1S/C19H19N3O5S2/c1-17-15(24)22-14(11-3-4-12-13(7-11)27-10-26-12)18(9-20,5-6-23)8-19(22,29(17)28)16(25)21(17)2/h3-4,7,14,23H,5-6,8,10H2,1-2H3/t14?,17?,18-,19?,29?/m1/s1
InChIKeyJBGWKQOQMRXTKK-NTBZFGGCSA-N
MW433.51 g/mol
LogP0.56
Rot. Bonds3

About (3S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile

(3S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile (PubChem CID 126551558) has the molecular formula C19H19N3O5S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is (3S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile.

Molecular Properties

Compound Name(3S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
PubChem CID126551558
Molecular FormulaC19H19N3O5S2
Molecular Weight433.51 g/mol
Exact Mass433.08
IUPAC Name(3S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
SMILESCN1C(=O)C23C[C@@](C#N)(CCO)C(c4ccc5c(c4)OCO5)N2C(=O)C1(C)S3=S
InChIInChI=1S/C19H19N3O5S2/c1-17-15(24)22-14(11-3-4-12-13(7-11)27-10-26-12)18(9-20,5-6-23)8-19(22,29(17)28)16(25)21(17)2/h3-4,7,14,23H,5-6,8,10H2,1-2H3/t14?,17?,18-,19?,29?/m1/s1
InChIKeyJBGWKQOQMRXTKK-NTBZFGGCSA-N
XLogP0.56
TPSA103.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
The IUPAC name of (3S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile (CID 126551558) is (3S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile.
What is the SMILES notation for (3S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
The canonical SMILES for (3S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile is CN1C(=O)C23C[C@@](C#N)(CCO)C(c4ccc5c(c4)OCO5)N2C(=O)C1(C)S3=S.
What is the InChIKey of (3S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
The InChIKey is JBGWKQOQMRXTKK-NTBZFGGCSA-N. The full InChI is InChI=1S/C19H19N3O5S2/c1-17-15(24)22-14(11-3-4-12-13(7-11)27-10-26-12)18(9-20,5-6-23)8-19(22,29(17)28)16(25)21(17)2/h3-4,7,14,23H,5-6,8,10H2,1-2H3/t14?,17?,18-,19?,29?/m1/s1.
What are the key properties of (3S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
(3S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile has a molecular weight of 433.51 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile is sourced from PubChem (CID 126551558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).