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

C18H12ClN3O2S — CID 2053956

IUPACN-[(3-chlorophenyl)methyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1cc2c(=O)n3ccccc3nc2s1
InChIInChI=1S/C18H12ClN3O2S/c19-12-5-3-4-11(8-12)10-20-16(23)14-9-13-17(25-14)21-15-6-1-2-7-22(15)18(13)24/h1-9H,10H2,(H,20,23)
InChIKeyDDCZJDNKMSOQSZ-UHFFFAOYSA-N
MW369.83 g/mol
LogP3.49
Rot. Bonds3

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

N-[(3-chlorophenyl)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 2053956) has the molecular formula C18H12ClN3O2S and a molecular weight of 369.83 g/mol. Its IUPAC name is N-[(3-chlorophenyl)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-[(3-chlorophenyl)methyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID2053956
Molecular FormulaC18H12ClN3O2S
Molecular Weight369.83 g/mol
Exact Mass369.03
IUPAC NameN-[(3-chlorophenyl)methyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1cc2c(=O)n3ccccc3nc2s1
InChIInChI=1S/C18H12ClN3O2S/c19-12-5-3-4-11(8-12)10-20-16(23)14-9-13-17(25-14)21-15-6-1-2-7-22(15)18(13)24/h1-9H,10H2,(H,20,23)
InChIKeyDDCZJDNKMSOQSZ-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-[(3-chlorophenyl)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-[(3-chlorophenyl)methyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 2053956) is N-[(3-chlorophenyl)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-[(3-chlorophenyl)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-[(3-chlorophenyl)methyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is O=C(NCc1cccc(Cl)c1)c1cc2c(=O)n3ccccc3nc2s1.
What is the InChIKey of N-[(3-chlorophenyl)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 DDCZJDNKMSOQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O2S/c19-12-5-3-4-11(8-12)10-20-16(23)14-9-13-17(25-14)21-15-6-1-2-7-22(15)18(13)24/h1-9H,10H2,(H,20,23).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-[(3-chlorophenyl)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 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-[(3-chlorophenyl)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 2053956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).