12-chloro-5-[(4-methoxyphenyl)methyl]-3-sulfanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C18H14ClN3O2S — CID 87414111

IUPAC12-chloro-5-[(4-methoxyphenyl)methyl]-3-sulfanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCOc1ccc(Cn2cc(S)c3c([nH]c4ncc(Cl)cc43)c2=O)cc1
InChIInChI=1S/C18H14ClN3O2S/c1-24-12-4-2-10(3-5-12)8-22-9-14(25)15-13-6-11(19)7-20-17(13)21-16(15)18(22)23/h2-7,9,25H,8H2,1H3,(H,20,21)
InChIKeyJQAQMCARRYSZGC-UHFFFAOYSA-N
MW371.85 g/mol
LogP3.88
Rot. Bonds3

About 12-chloro-5-[(4-methoxyphenyl)methyl]-3-sulfanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

12-chloro-5-[(4-methoxyphenyl)methyl]-3-sulfanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 87414111) has the molecular formula C18H14ClN3O2S and a molecular weight of 371.85 g/mol. Its IUPAC name is 12-chloro-5-[(4-methoxyphenyl)methyl]-3-sulfanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name12-chloro-5-[(4-methoxyphenyl)methyl]-3-sulfanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID87414111
Molecular FormulaC18H14ClN3O2S
Molecular Weight371.85 g/mol
Exact Mass371.05
IUPAC Name12-chloro-5-[(4-methoxyphenyl)methyl]-3-sulfanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCOc1ccc(Cn2cc(S)c3c([nH]c4ncc(Cl)cc43)c2=O)cc1
InChIInChI=1S/C18H14ClN3O2S/c1-24-12-4-2-10(3-5-12)8-22-9-14(25)15-13-6-11(19)7-20-17(13)21-16(15)18(22)23/h2-7,9,25H,8H2,1H3,(H,20,21)
InChIKeyJQAQMCARRYSZGC-UHFFFAOYSA-N
XLogP3.88
TPSA59.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 12-chloro-5-[(4-methoxyphenyl)methyl]-3-sulfanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-5-[(4-methoxyphenyl)methyl]-3-sulfanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 12-chloro-5-[(4-methoxyphenyl)methyl]-3-sulfanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 87414111) is 12-chloro-5-[(4-methoxyphenyl)methyl]-3-sulfanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 12-chloro-5-[(4-methoxyphenyl)methyl]-3-sulfanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 12-chloro-5-[(4-methoxyphenyl)methyl]-3-sulfanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is COc1ccc(Cn2cc(S)c3c([nH]c4ncc(Cl)cc43)c2=O)cc1.
What is the InChIKey of 12-chloro-5-[(4-methoxyphenyl)methyl]-3-sulfanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is JQAQMCARRYSZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2S/c1-24-12-4-2-10(3-5-12)8-22-9-14(25)15-13-6-11(19)7-20-17(13)21-16(15)18(22)23/h2-7,9,25H,8H2,1H3,(H,20,21).
What are the key properties of 12-chloro-5-[(4-methoxyphenyl)methyl]-3-sulfanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
12-chloro-5-[(4-methoxyphenyl)methyl]-3-sulfanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 371.85 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-5-[(4-methoxyphenyl)methyl]-3-sulfanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 87414111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).