11-benzyl-4-(4-methoxyphenyl)-3-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one

C23H21N3O2S2 — CID 23766174

IUPAC11-benzyl-4-(4-methoxyphenyl)-3-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one
SMILESCOc1ccc(-n2c(=O)[nH]c3sc4c(c3c2=S)CCN(Cc2ccccc2)C4)cc1
InChIInChI=1S/C23H21N3O2S2/c1-28-17-9-7-16(8-10-17)26-22(29)20-18-11-12-25(13-15-5-3-2-4-6-15)14-19(18)30-21(20)24-23(26)27/h2-10H,11-14H2,1H3,(H,24,27)
InChIKeyUHZYBRMMPDIDJC-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.68
Rot. Bonds4

About 11-benzyl-4-(4-methoxyphenyl)-3-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one

11-benzyl-4-(4-methoxyphenyl)-3-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one (PubChem CID 23766174) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 11-benzyl-4-(4-methoxyphenyl)-3-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one.

Molecular Properties

Compound Name11-benzyl-4-(4-methoxyphenyl)-3-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one
PubChem CID23766174
Molecular FormulaC23H21N3O2S2
Molecular Weight435.57 g/mol
Exact Mass435.11
IUPAC Name11-benzyl-4-(4-methoxyphenyl)-3-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one
SMILESCOc1ccc(-n2c(=O)[nH]c3sc4c(c3c2=S)CCN(Cc2ccccc2)C4)cc1
InChIInChI=1S/C23H21N3O2S2/c1-28-17-9-7-16(8-10-17)26-22(29)20-18-11-12-25(13-15-5-3-2-4-6-15)14-19(18)30-21(20)24-23(26)27/h2-10H,11-14H2,1H3,(H,24,27)
InChIKeyUHZYBRMMPDIDJC-UHFFFAOYSA-N
XLogP4.68
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-4-(4-methoxyphenyl)-3-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one?
The IUPAC name of 11-benzyl-4-(4-methoxyphenyl)-3-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one (CID 23766174) is 11-benzyl-4-(4-methoxyphenyl)-3-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one.
What is the SMILES notation for 11-benzyl-4-(4-methoxyphenyl)-3-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one?
The canonical SMILES for 11-benzyl-4-(4-methoxyphenyl)-3-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one is COc1ccc(-n2c(=O)[nH]c3sc4c(c3c2=S)CCN(Cc2ccccc2)C4)cc1.
What is the InChIKey of 11-benzyl-4-(4-methoxyphenyl)-3-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one?
The InChIKey is UHZYBRMMPDIDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-28-17-9-7-16(8-10-17)26-22(29)20-18-11-12-25(13-15-5-3-2-4-6-15)14-19(18)30-21(20)24-23(26)27/h2-10H,11-14H2,1H3,(H,24,27).
What are the key properties of 11-benzyl-4-(4-methoxyphenyl)-3-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one?
11-benzyl-4-(4-methoxyphenyl)-3-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one has a molecular weight of 435.57 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-4-(4-methoxyphenyl)-3-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one is sourced from PubChem (CID 23766174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).