N-[(2-chlorophenyl)methyl]-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

C19H14ClN3O2S — CID 1250949

IUPACN-[(2-chlorophenyl)methyl]-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCc1cccn2c(=O)c3cc(C(=O)NCc4ccccc4Cl)sc3nc12
InChIInChI=1S/C19H14ClN3O2S/c1-11-5-4-8-23-16(11)22-18-13(19(23)25)9-15(26-18)17(24)21-10-12-6-2-3-7-14(12)20/h2-9H,10H2,1H3,(H,21,24)
InChIKeyGNYFIZQJRXSXRX-UHFFFAOYSA-N
MW383.86 g/mol
LogP3.80
Rot. Bonds3

About N-[(2-chlorophenyl)methyl]-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

N-[(2-chlorophenyl)methyl]-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 1250949) has the molecular formula C19H14ClN3O2S and a molecular weight of 383.86 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID1250949
Molecular FormulaC19H14ClN3O2S
Molecular Weight383.86 g/mol
Exact Mass383.05
IUPAC NameN-[(2-chlorophenyl)methyl]-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCc1cccn2c(=O)c3cc(C(=O)NCc4ccccc4Cl)sc3nc12
InChIInChI=1S/C19H14ClN3O2S/c1-11-5-4-8-23-16(11)22-18-13(19(23)25)9-15(26-18)17(24)21-10-12-6-2-3-7-14(12)20/h2-9H,10H2,1H3,(H,21,24)
InChIKeyGNYFIZQJRXSXRX-UHFFFAOYSA-N
XLogP3.80
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 53.80
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]-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 1250949) is N-[(2-chlorophenyl)methyl]-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is Cc1cccn2c(=O)c3cc(C(=O)NCc4ccccc4Cl)sc3nc12.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is GNYFIZQJRXSXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2S/c1-11-5-4-8-23-16(11)22-18-13(19(23)25)9-15(26-18)17(24)21-10-12-6-2-3-7-14(12)20/h2-9H,10H2,1H3,(H,21,24).
What are the key properties of N-[(2-chlorophenyl)methyl]-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-[(2-chlorophenyl)methyl]-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 383.86 g/mol, XLogP of 3.80, 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]-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 1250949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).