4-(4-methoxyphenyl)-11,11-dimethyl-5-sulfanylidene-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C18H18N2O3S2 — CID 23959206

IUPAC4-(4-methoxyphenyl)-11,11-dimethyl-5-sulfanylidene-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCOc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)COC(C)(C)C4)cc1
InChIInChI=1S/C18H18N2O3S2/c1-18(2)8-13-12(9-23-18)14-15(25-13)19-17(24)20(16(14)21)10-4-6-11(22-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,19,24)
InChIKeyOYNLJQZWRVWIHH-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.97
Rot. Bonds2

About 4-(4-methoxyphenyl)-11,11-dimethyl-5-sulfanylidene-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

4-(4-methoxyphenyl)-11,11-dimethyl-5-sulfanylidene-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 23959206) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-11,11-dimethyl-5-sulfanylidene-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-11,11-dimethyl-5-sulfanylidene-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID23959206
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC Name4-(4-methoxyphenyl)-11,11-dimethyl-5-sulfanylidene-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCOc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)COC(C)(C)C4)cc1
InChIInChI=1S/C18H18N2O3S2/c1-18(2)8-13-12(9-23-18)14-15(25-13)19-17(24)20(16(14)21)10-4-6-11(22-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,19,24)
InChIKeyOYNLJQZWRVWIHH-UHFFFAOYSA-N
XLogP3.97
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(4-methoxyphenyl)-11,11-dimethyl-5-sulfanylidene-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Related Compounds

6-ethyl-3-(4-methoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 3299554
3-(4-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 902214
(12S)-4-(4-methylphenyl)-12-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 1387964
11-phenyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 743434
methyl 2-[[4-(4-methoxyphenyl)-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
CID 1130137
SODIUM 4-OXO-3-PH-3,4,5,6,78-HEXAHYDRO(1)BENZOTHIENO(2,3-D)PYRIMIDINE-2-THIOLATE
CID 126958698
3-[4-[4-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)phenyl]sulfonylphenyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25145961
(7R)-3-(4-hydroxyphenyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27518672
4-(4-methoxyphenyl)-12,12-dimethyl-5-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2270483
11-(4-butan-2-ylphenyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 3306522
5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 4907216
4-(4-methoxyphenyl)-11,11-dimethyl-5-(2-methylprop-2-enylsulfanyl)-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
CID 23880006

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-11,11-dimethyl-5-sulfanylidene-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 4-(4-methoxyphenyl)-11,11-dimethyl-5-sulfanylidene-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 23959206) is 4-(4-methoxyphenyl)-11,11-dimethyl-5-sulfanylidene-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-11,11-dimethyl-5-sulfanylidene-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 4-(4-methoxyphenyl)-11,11-dimethyl-5-sulfanylidene-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is COc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)COC(C)(C)C4)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-11,11-dimethyl-5-sulfanylidene-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is OYNLJQZWRVWIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-18(2)8-13-12(9-23-18)14-15(25-13)19-17(24)20(16(14)21)10-4-6-11(22-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,19,24).
What are the key properties of 4-(4-methoxyphenyl)-11,11-dimethyl-5-sulfanylidene-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
4-(4-methoxyphenyl)-11,11-dimethyl-5-sulfanylidene-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 374.49 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-11,11-dimethyl-5-sulfanylidene-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 23959206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).