3-(3-chlorobut-2-enylsulfanyl)-12,12-dimethyl-7-(3-methylphenyl)-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

C23H23ClN4O2S2 — CID 3803372

IUPAC3-(3-chlorobut-2-enylsulfanyl)-12,12-dimethyl-7-(3-methylphenyl)-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
SMILESCC(Cl)=CCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)COC(C)(C)C4
InChIInChI=1S/C23H23ClN4O2S2/c1-13-6-5-7-15(10-13)27-19(29)18-16-11-23(3,4)30-12-17(16)32-20(18)28-21(27)25-26-22(28)31-9-8-14(2)24/h5-8,10H,9,11-12H2,1-4H3
InChIKeyQIWWVHJNQGCDCF-UHFFFAOYSA-N
MW487.05 g/mol
LogP5.49
Rot. Bonds4

About 3-(3-chlorobut-2-enylsulfanyl)-12,12-dimethyl-7-(3-methylphenyl)-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

3-(3-chlorobut-2-enylsulfanyl)-12,12-dimethyl-7-(3-methylphenyl)-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 (PubChem CID 3803372) has the molecular formula C23H23ClN4O2S2 and a molecular weight of 487.05 g/mol. Its IUPAC name is 3-(3-chlorobut-2-enylsulfanyl)-12,12-dimethyl-7-(3-methylphenyl)-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.

Molecular Properties

Compound Name3-(3-chlorobut-2-enylsulfanyl)-12,12-dimethyl-7-(3-methylphenyl)-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
PubChem CID3803372
Molecular FormulaC23H23ClN4O2S2
Molecular Weight487.05 g/mol
Exact Mass486.10
IUPAC Name3-(3-chlorobut-2-enylsulfanyl)-12,12-dimethyl-7-(3-methylphenyl)-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
SMILESCC(Cl)=CCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)COC(C)(C)C4
InChIInChI=1S/C23H23ClN4O2S2/c1-13-6-5-7-15(10-13)27-19(29)18-16-11-23(3,4)30-12-17(16)32-20(18)28-21(27)25-26-22(28)31-9-8-14(2)24/h5-8,10H,9,11-12H2,1-4H3
InChIKeyQIWWVHJNQGCDCF-UHFFFAOYSA-N
XLogP5.49
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.05
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(3-chlorobut-2-enylsulfanyl)-12,12-dimethyl-7-(3-methylphenyl)-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 with MolForge

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Related Compounds

3-benzylsulfanyl-12,12-dimethyl-7-(4-methylphenyl)-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 15992856
12,12-dimethyl-3-methylsulfanyl-7-phenyl-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 1097647
3-ethylsulfanyl-7-(3-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 1420323
7-(3-methylphenyl)-3-(3-phenylprop-2-enylsulfanyl)-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-8-one
CID 3756309
12,12-dimethyl-7-(2-phenylethyl)-3-prop-2-enylsulfanyl-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 660767
7-(3-methylphenyl)-3-methylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
CID 1387645
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
ethyl 2-[[(12R)-7-(3-methylphenyl)-8-oxo-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 1394422
methyl 2-[[12,12-dimethyl-4-(3-methylphenyl)-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 5136052
2-[[(12S)-7-(3-methylphenyl)-8-oxo-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]-N-[(2S)-1-phenylpropan-2-yl]acetamide
CID 2196895
3-butylsulfanyl-12,12-dimethyl-7-(2-phenylethyl)-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 660365
7-(4-methylphenyl)-3-prop-2-enylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
CID 6618053

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorobut-2-enylsulfanyl)-12,12-dimethyl-7-(3-methylphenyl)-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?
The IUPAC name of 3-(3-chlorobut-2-enylsulfanyl)-12,12-dimethyl-7-(3-methylphenyl)-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 3803372) is 3-(3-chlorobut-2-enylsulfanyl)-12,12-dimethyl-7-(3-methylphenyl)-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.
What is the SMILES notation for 3-(3-chlorobut-2-enylsulfanyl)-12,12-dimethyl-7-(3-methylphenyl)-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?
The canonical SMILES for 3-(3-chlorobut-2-enylsulfanyl)-12,12-dimethyl-7-(3-methylphenyl)-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 is CC(Cl)=CCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)COC(C)(C)C4.
What is the InChIKey of 3-(3-chlorobut-2-enylsulfanyl)-12,12-dimethyl-7-(3-methylphenyl)-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?
The InChIKey is QIWWVHJNQGCDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2S2/c1-13-6-5-7-15(10-13)27-19(29)18-16-11-23(3,4)30-12-17(16)32-20(18)28-21(27)25-26-22(28)31-9-8-14(2)24/h5-8,10H,9,11-12H2,1-4H3.
What are the key properties of 3-(3-chlorobut-2-enylsulfanyl)-12,12-dimethyl-7-(3-methylphenyl)-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?
3-(3-chlorobut-2-enylsulfanyl)-12,12-dimethyl-7-(3-methylphenyl)-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 has a molecular weight of 487.05 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorobut-2-enylsulfanyl)-12,12-dimethyl-7-(3-methylphenyl)-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 is sourced from PubChem (CID 3803372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).