(1S,3S,7S)-4-(3,4-dichlorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile

C17H15Cl2N3O2S2 — CID 155605967

IUPAC(1S,3S,7S)-4-(3,4-dichlorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
SMILESCN1C(=O)[C@@]23C[C@](C)(C#N)C(c4ccc(Cl)c(Cl)c4)N2C(=O)[C@]1(C)S3=S
InChIInChI=1S/C17H15Cl2N3O2S2/c1-15(8-20)7-17-14(24)21(3)16(2,26(17)25)13(23)22(17)12(15)9-4-5-10(18)11(19)6-9/h4-6,12H,7H2,1-3H3/t12?,15-,16+,17+,26?/m1/s1
InChIKeyMCNCYZUMSPDUOL-HRNBZJPESA-N
MW428.37 g/mol
LogP2.77
Rot. Bonds1

About (1S,3S,7S)-4-(3,4-dichlorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile

(1S,3S,7S)-4-(3,4-dichlorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile (PubChem CID 155605967) has the molecular formula C17H15Cl2N3O2S2 and a molecular weight of 428.37 g/mol. Its IUPAC name is (1S,3S,7S)-4-(3,4-dichlorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,7S)-4-(3,4-dichlorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
PubChem CID155605967
Molecular FormulaC17H15Cl2N3O2S2
Molecular Weight428.37 g/mol
Exact Mass427.00
IUPAC Name(1S,3S,7S)-4-(3,4-dichlorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
SMILESCN1C(=O)[C@@]23C[C@](C)(C#N)C(c4ccc(Cl)c(Cl)c4)N2C(=O)[C@]1(C)S3=S
InChIInChI=1S/C17H15Cl2N3O2S2/c1-15(8-20)7-17-14(24)21(3)16(2,26(17)25)13(23)22(17)12(15)9-4-5-10(18)11(19)6-9/h4-6,12H,7H2,1-3H3/t12?,15-,16+,17+,26?/m1/s1
InChIKeyMCNCYZUMSPDUOL-HRNBZJPESA-N
XLogP2.77
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,3S,7S)-4-(3,4-dichlorophenyl)-3,7,8-trimethyl-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 (1S,3S,7S)-4-(3,4-dichlorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
The IUPAC name of (1S,3S,7S)-4-(3,4-dichlorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile (CID 155605967) is (1S,3S,7S)-4-(3,4-dichlorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile.
What is the SMILES notation for (1S,3S,7S)-4-(3,4-dichlorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
The canonical SMILES for (1S,3S,7S)-4-(3,4-dichlorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile is CN1C(=O)[C@@]23C[C@](C)(C#N)C(c4ccc(Cl)c(Cl)c4)N2C(=O)[C@]1(C)S3=S.
What is the InChIKey of (1S,3S,7S)-4-(3,4-dichlorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
The InChIKey is MCNCYZUMSPDUOL-HRNBZJPESA-N. The full InChI is InChI=1S/C17H15Cl2N3O2S2/c1-15(8-20)7-17-14(24)21(3)16(2,26(17)25)13(23)22(17)12(15)9-4-5-10(18)11(19)6-9/h4-6,12H,7H2,1-3H3/t12?,15-,16+,17+,26?/m1/s1.
What are the key properties of (1S,3S,7S)-4-(3,4-dichlorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
(1S,3S,7S)-4-(3,4-dichlorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile has a molecular weight of 428.37 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S)-4-(3,4-dichlorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile is sourced from PubChem (CID 155605967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).