N-[(2-chlorophenyl)methyl]-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide

C18H12ClN3O2S — CID 15994733

IUPACN-[(2-chlorophenyl)methyl]-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1cccn2c(=O)c3sccc3nc12
InChIInChI=1S/C18H12ClN3O2S/c19-13-6-2-1-4-11(13)10-20-17(23)12-5-3-8-22-16(12)21-14-7-9-25-15(14)18(22)24/h1-9H,10H2,(H,20,23)
InChIKeyOYDOCRHMHSHJQT-UHFFFAOYSA-N
MW369.83 g/mol
LogP3.49
Rot. Bonds3

About N-[(2-chlorophenyl)methyl]-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide

N-[(2-chlorophenyl)methyl]-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide (PubChem CID 15994733) has the molecular formula C18H12ClN3O2S and a molecular weight of 369.83 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide
PubChem CID15994733
Molecular FormulaC18H12ClN3O2S
Molecular Weight369.83 g/mol
Exact Mass369.03
IUPAC NameN-[(2-chlorophenyl)methyl]-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1cccn2c(=O)c3sccc3nc12
InChIInChI=1S/C18H12ClN3O2S/c19-13-6-2-1-4-11(13)10-20-17(23)12-5-3-8-22-16(12)21-14-7-9-25-15(14)18(22)24/h1-9H,10H2,(H,20,23)
InChIKeyOYDOCRHMHSHJQT-UHFFFAOYSA-N
XLogP3.49
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide (CID 15994733) is N-[(2-chlorophenyl)methyl]-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide is O=C(NCc1ccccc1Cl)c1cccn2c(=O)c3sccc3nc12.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide?
The InChIKey is OYDOCRHMHSHJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O2S/c19-13-6-2-1-4-11(13)10-20-17(23)12-5-3-8-22-16(12)21-14-7-9-25-15(14)18(22)24/h1-9H,10H2,(H,20,23).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide?
N-[(2-chlorophenyl)methyl]-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide has a molecular weight of 369.83 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide is sourced from PubChem (CID 15994733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).