4,5-dimethyl-12-phenacylsulfanyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one

C23H18N4O2S2 — CID 6737895

IUPAC4,5-dimethyl-12-phenacylsulfanyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
SMILESCc1sc2c(c1C)c(=O)n(-c1ccccc1)c1nnc(SCC(=O)c3ccccc3)n21
InChIInChI=1S/C23H18N4O2S2/c1-14-15(2)31-21-19(14)20(29)26(17-11-7-4-8-12-17)22-24-25-23(27(21)22)30-13-18(28)16-9-5-3-6-10-16/h3-12H,13H2,1-2H3
InChIKeyHPGPLBFBBJALJD-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.69
Rot. Bonds5

About 4,5-dimethyl-12-phenacylsulfanyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one

4,5-dimethyl-12-phenacylsulfanyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one (PubChem CID 6737895) has the molecular formula C23H18N4O2S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 4,5-dimethyl-12-phenacylsulfanyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one.

Molecular Properties

Compound Name4,5-dimethyl-12-phenacylsulfanyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
PubChem CID6737895
Molecular FormulaC23H18N4O2S2
Molecular Weight446.56 g/mol
Exact Mass446.09
IUPAC Name4,5-dimethyl-12-phenacylsulfanyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
SMILESCc1sc2c(c1C)c(=O)n(-c1ccccc1)c1nnc(SCC(=O)c3ccccc3)n21
InChIInChI=1S/C23H18N4O2S2/c1-14-15(2)31-21-19(14)20(29)26(17-11-7-4-8-12-17)22-24-25-23(27(21)22)30-13-18(28)16-9-5-3-6-10-16/h3-12H,13H2,1-2H3
InChIKeyHPGPLBFBBJALJD-UHFFFAOYSA-N
XLogP4.69
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4,5-dimethyl-12-phenacylsulfanyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one with MolForge

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Related Compounds

3-(4-methoxyphenyl)-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 1156299
2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 15879978
N-[4-[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide
CID 2565616
3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 2064169
3-ethylsulfanyl-13-methyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3560530
methyl 2-[(8-oxo-7-phenyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate
CID 3640565
7,12,12-trimethyl-3-phenacylsulfanyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 658145
13-methyl-7-phenyl-3-prop-2-enylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3780655
3-ethylsulfanyl-11-methyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 5113757
13-tert-butyl-7-phenyl-3-prop-2-enylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 2947445
3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-13-tert-butyl-7-(2-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 4025463
1-benzyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 15994737

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-12-phenacylsulfanyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
The IUPAC name of 4,5-dimethyl-12-phenacylsulfanyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one (CID 6737895) is 4,5-dimethyl-12-phenacylsulfanyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one.
What is the SMILES notation for 4,5-dimethyl-12-phenacylsulfanyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
The canonical SMILES for 4,5-dimethyl-12-phenacylsulfanyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one is Cc1sc2c(c1C)c(=O)n(-c1ccccc1)c1nnc(SCC(=O)c3ccccc3)n21.
What is the InChIKey of 4,5-dimethyl-12-phenacylsulfanyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
The InChIKey is HPGPLBFBBJALJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S2/c1-14-15(2)31-21-19(14)20(29)26(17-11-7-4-8-12-17)22-24-25-23(27(21)22)30-13-18(28)16-9-5-3-6-10-16/h3-12H,13H2,1-2H3.
What are the key properties of 4,5-dimethyl-12-phenacylsulfanyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
4,5-dimethyl-12-phenacylsulfanyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one has a molecular weight of 446.56 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-12-phenacylsulfanyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one is sourced from PubChem (CID 6737895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).