3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C20H20N4O2S2 — CID 660615

IUPAC3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCOc1ccc(CSc2nnc3n(C)c(=O)c4c5c(sc4n23)CCCC5)cc1
InChIInChI=1S/C20H20N4O2S2/c1-23-17(25)16-14-5-3-4-6-15(14)28-18(16)24-19(23)21-22-20(24)27-11-12-7-9-13(26-2)10-8-12/h7-10H,3-6,11H2,1-2H3
InChIKeyFZOCIKRGPUPCBK-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.82
Rot. Bonds4

About 3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-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-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-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 660615) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-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-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-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 CID660615
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC Name3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCOc1ccc(CSc2nnc3n(C)c(=O)c4c5c(sc4n23)CCCC5)cc1
InChIInChI=1S/C20H20N4O2S2/c1-23-17(25)16-14-5-3-4-6-15(14)28-18(16)24-19(23)21-22-20(24)27-11-12-7-9-13(26-2)10-8-12/h7-10H,3-6,11H2,1-2H3
InChIKeyFZOCIKRGPUPCBK-UHFFFAOYSA-N
XLogP3.82
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-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-7-methyl-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 1367282
7-methyl-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 3620537
3-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1051704
methyl 2-[[8-oxo-7-(2-phenylethyl)-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 1418511
16-(4-methoxyphenyl)-12-methyl-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),12,14-tetraen-17-one
CID 4128887
(13S)-13-methyl-7-phenyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-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 2718234
2-[(4-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5005322
11-methyl-10-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 60524129
(2R)-2-[(7-methyl-8-oxo-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-phenylpropanamide
CID 1419670
15-ethyl-3,8-bis[(4-methoxyphenyl)methylsulfanyl]-15-methyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 3526698
3-methyl-2-[(4-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7169141
10-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 55421324

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-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-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-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 660615) is 3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-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-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-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-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-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 COc1ccc(CSc2nnc3n(C)c(=O)c4c5c(sc4n23)CCCC5)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-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 FZOCIKRGPUPCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c1-23-17(25)16-14-5-3-4-6-15(14)28-18(16)24-19(23)21-22-20(24)27-11-12-7-9-13(26-2)10-8-12/h7-10H,3-6,11H2,1-2H3.
What are the key properties of 3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-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-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-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 412.54 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-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 660615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).