2-methoxy-4-(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)phenol

C19H18N4O2S — CID 135924344

IUPAC2-methoxy-4-(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)phenol
SMILESCOc1cc(-c2nnc3c4c5c(sc4nc(C)n23)CCCC5)ccc1O
InChIInChI=1S/C19H18N4O2S/c1-10-20-19-16(12-5-3-4-6-15(12)26-19)18-22-21-17(23(10)18)11-7-8-13(24)14(9-11)25-2/h7-9,24H,3-6H2,1-2H3
InChIKeyFONSGFNDCFZBGV-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.91
Rot. Bonds2

About 2-methoxy-4-(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)phenol

2-methoxy-4-(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)phenol (PubChem CID 135924344) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 2-methoxy-4-(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)phenol.

Molecular Properties

Compound Name2-methoxy-4-(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)phenol
PubChem CID135924344
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name2-methoxy-4-(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)phenol
SMILESCOc1cc(-c2nnc3c4c5c(sc4nc(C)n23)CCCC5)ccc1O
InChIInChI=1S/C19H18N4O2S/c1-10-20-19-16(12-5-3-4-6-15(12)26-19)18-22-21-17(23(10)18)11-7-8-13(24)14(9-11)25-2/h7-9,24H,3-6H2,1-2H3
InChIKeyFONSGFNDCFZBGV-UHFFFAOYSA-N
XLogP3.91
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methoxy-4-(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)phenol with MolForge

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Related Compounds

5-(3,4-dimethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 3582850
4-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)phenol
CID 135924343
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 12862337
2-methoxy-4-(4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)phenol
CID 135520266
7-methyl-5-prop-2-enylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2057163
(14S)-5-(3,4-dimethoxyphenyl)-14-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 41062185
2-[(7-ethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 3203865
2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenothiazin-10-ylethanone
CID 3197571
4-[(E)-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 135646960
2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1078631
N-(2,4-dimethoxyphenyl)-2-[(7-ethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 3203832
5-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 736290

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)phenol?
The IUPAC name of 2-methoxy-4-(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)phenol (CID 135924344) is 2-methoxy-4-(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)phenol.
What is the SMILES notation for 2-methoxy-4-(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)phenol?
The canonical SMILES for 2-methoxy-4-(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)phenol is COc1cc(-c2nnc3c4c5c(sc4nc(C)n23)CCCC5)ccc1O.
What is the InChIKey of 2-methoxy-4-(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)phenol?
The InChIKey is FONSGFNDCFZBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-10-20-19-16(12-5-3-4-6-15(12)26-19)18-22-21-17(23(10)18)11-7-8-13(24)14(9-11)25-2/h7-9,24H,3-6H2,1-2H3.
What are the key properties of 2-methoxy-4-(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)phenol?
2-methoxy-4-(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)phenol has a molecular weight of 366.45 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)phenol is sourced from PubChem (CID 135924344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).