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

C20H16ClN3O2S — CID 4168624

IUPACN-(3-chlorophenyl)-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCCCN(C(=O)c1cc2c(=O)n3ccccc3nc2s1)c1cccc(Cl)c1
InChIInChI=1S/C20H16ClN3O2S/c1-2-9-23(14-7-5-6-13(21)11-14)20(26)16-12-15-18(27-16)22-17-8-3-4-10-24(17)19(15)25/h3-8,10-12H,2,9H2,1H3
InChIKeyPDWNLGPEQMQAAO-UHFFFAOYSA-N
MW397.89 g/mol
LogP4.62
Rot. Bonds4

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

N-(3-chlorophenyl)-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 4168624) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-oxo-N-propyl-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)-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID4168624
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC NameN-(3-chlorophenyl)-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCCCN(C(=O)c1cc2c(=O)n3ccccc3nc2s1)c1cccc(Cl)c1
InChIInChI=1S/C20H16ClN3O2S/c1-2-9-23(14-7-5-6-13(21)11-14)20(26)16-12-15-18(27-16)22-17-8-3-4-10-24(17)19(15)25/h3-8,10-12H,2,9H2,1H3
InChIKeyPDWNLGPEQMQAAO-UHFFFAOYSA-N
XLogP4.62
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-oxo-N-propyl-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)-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 4168624) is N-(3-chlorophenyl)-2-oxo-N-propyl-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)-2-oxo-N-propyl-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)-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is CCCN(C(=O)c1cc2c(=O)n3ccccc3nc2s1)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is PDWNLGPEQMQAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c1-2-9-23(14-7-5-6-13(21)11-14)20(26)16-12-15-18(27-16)22-17-8-3-4-10-24(17)19(15)25/h3-8,10-12H,2,9H2,1H3.
What are the key properties of N-(3-chlorophenyl)-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-(3-chlorophenyl)-2-oxo-N-propyl-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 397.89 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-oxo-N-propyl-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 4168624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).