4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C18H17N5OS — CID 19334783

IUPAC4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCOc1cccc(-c2nc3c4c5c(sc4ncn3n2)CN(C)CC5)c1
InChIInChI=1S/C18H17N5OS/c1-22-7-6-13-14(9-22)25-18-15(13)17-20-16(21-23(17)10-19-18)11-4-3-5-12(8-11)24-2/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyQHCQNVXAAXCXFO-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.00
Rot. Bonds2

About 4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 19334783) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID19334783
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCOc1cccc(-c2nc3c4c5c(sc4ncn3n2)CN(C)CC5)c1
InChIInChI=1S/C18H17N5OS/c1-22-7-6-13-14(9-22)25-18-15(13)17-20-16(21-23(17)10-19-18)11-4-3-5-12(8-11)24-2/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyQHCQNVXAAXCXFO-UHFFFAOYSA-N
XLogP3.00
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Related Compounds

4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19334746
4-(furan-2-yl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4894076
4-[4-(difluoromethoxy)-3-methoxyphenyl]-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19334782
4-(4-chlorophenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4975246
13-methyl-4-(4-propan-2-yloxyphenyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4974696
4-methoxy-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19334752
13-methyl-4-[4-(2-methylpropoxy)phenyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4892485
4-(2-chlorophenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4897322
4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4862487
13-methyl-4-(5-methylfuran-2-yl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 29112313
13-benzyl-4-(3,4-dimethoxyphenyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 1417762
4-[(2,3-dimethylphenoxy)methyl]-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4900381

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 19334783) is 4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is COc1cccc(-c2nc3c4c5c(sc4ncn3n2)CN(C)CC5)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is QHCQNVXAAXCXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-22-7-6-13-14(9-22)25-18-15(13)17-20-16(21-23(17)10-19-18)11-4-3-5-12(8-11)24-2/h3-5,8,10H,6-7,9H2,1-2H3.
What are the key properties of 4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 351.44 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 19334783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).