7-[(4-methoxyphenyl)methyl]-3-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-10-amine

C15H13N5OS — CID 170973127

IUPAC7-[(4-methoxyphenyl)methyl]-3-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-10-amine
SMILESCOc1ccc(Cn2c3cnsc3c3cnc(N)nc32)cc1
InChIInChI=1S/C15H13N5OS/c1-21-10-4-2-9(3-5-10)8-20-12-7-18-22-13(12)11-6-17-15(16)19-14(11)20/h2-7H,8H2,1H3,(H2,16,17,19)
InChIKeySNPQHJQXCUUPLN-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.68
Rot. Bonds3

About 7-[(4-methoxyphenyl)methyl]-3-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-10-amine

7-[(4-methoxyphenyl)methyl]-3-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-10-amine (PubChem CID 170973127) has the molecular formula C15H13N5OS and a molecular weight of 311.37 g/mol. Its IUPAC name is 7-[(4-methoxyphenyl)methyl]-3-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-10-amine.

Molecular Properties

Compound Name7-[(4-methoxyphenyl)methyl]-3-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-10-amine
PubChem CID170973127
Molecular FormulaC15H13N5OS
Molecular Weight311.37 g/mol
Exact Mass311.08
IUPAC Name7-[(4-methoxyphenyl)methyl]-3-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-10-amine
SMILESCOc1ccc(Cn2c3cnsc3c3cnc(N)nc32)cc1
InChIInChI=1S/C15H13N5OS/c1-21-10-4-2-9(3-5-10)8-20-12-7-18-22-13(12)11-6-17-15(16)19-14(11)20/h2-7H,8H2,1H3,(H2,16,17,19)
InChIKeySNPQHJQXCUUPLN-UHFFFAOYSA-N
XLogP2.68
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(4-methoxyphenyl)methyl]-3-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-10-amine with MolForge

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Related Compounds

5-bromo-1-[(4-methoxyphenyl)methyl]benzimidazol-2-amine
CID 43661463
10-[(4-methoxyphenyl)methyl]pyrido[2,3-b][1,8]naphthyridin-5-one
CID 132515576
1-[(4-methoxyphenyl)methyl]quinoxalin-2-one
CID 15497841
6-benzyl-9-methoxyindolo[3,2-b]quinoxaline
CID 828074
5-iodo-1-[(4-methoxyphenyl)methyl]benzimidazol-2-amine
CID 66080984
5-amino-4-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-thiol
CID 146323564
[4-amino-9-[(4-methoxyphenyl)methyl]-2-methylpyrido[2,3-b]indol-3-yl] methyl carbonate
CID 23200342
6-amino-7-chloro-3-[(4-methoxyphenyl)methyl]-2-methylquinazolin-4-one
CID 43812768
6-amino-4-chloro-8-[(4-methoxyphenyl)methyl]-2-methylpyrido[2,3-d]pyrimidin-7-one
CID 167527245
3-[(4-methoxyphenyl)methyl]-2-pyridin-2-ylimidazo[4,5-b]pyridine
CID 117164845
ethyl 4-amino-9-[(4-methoxyphenyl)methyl]-2-methylpyrido[2,3-b]indole-3-carboxylate
CID 86744180
1-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[2,3-d]pyridazine
CID 19437773

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxyphenyl)methyl]-3-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-10-amine?
The IUPAC name of 7-[(4-methoxyphenyl)methyl]-3-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-10-amine (CID 170973127) is 7-[(4-methoxyphenyl)methyl]-3-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-10-amine.
What is the SMILES notation for 7-[(4-methoxyphenyl)methyl]-3-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-10-amine?
The canonical SMILES for 7-[(4-methoxyphenyl)methyl]-3-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-10-amine is COc1ccc(Cn2c3cnsc3c3cnc(N)nc32)cc1.
What is the InChIKey of 7-[(4-methoxyphenyl)methyl]-3-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-10-amine?
The InChIKey is SNPQHJQXCUUPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5OS/c1-21-10-4-2-9(3-5-10)8-20-12-7-18-22-13(12)11-6-17-15(16)19-14(11)20/h2-7H,8H2,1H3,(H2,16,17,19).
What are the key properties of 7-[(4-methoxyphenyl)methyl]-3-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-10-amine?
7-[(4-methoxyphenyl)methyl]-3-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-10-amine has a molecular weight of 311.37 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxyphenyl)methyl]-3-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-10-amine is sourced from PubChem (CID 170973127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).