(8R)-4-[3-(4-chlorophenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide

C19H19ClN2O2S — CID 158882062

IUPAC(8R)-4-[3-(4-chlorophenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide
SMILESNC(=O)c1c(CC(=O)Cc2ccc(Cl)cc2)sc2c1C1CC[C@H](C2)N1
InChIInChI=1S/C19H19ClN2O2S/c20-11-3-1-10(2-4-11)7-13(23)9-16-18(19(21)24)17-14-6-5-12(22-14)8-15(17)25-16/h1-4,12,14,22H,5-9H2,(H2,21,24)/t12-,14?/m1/s1
InChIKeyJDDMSGSZBMDYSL-PUODRLBUSA-N
MW374.89 g/mol
LogP3.20
Rot. Bonds5

About (8R)-4-[3-(4-chlorophenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide

(8R)-4-[3-(4-chlorophenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide (PubChem CID 158882062) has the molecular formula C19H19ClN2O2S and a molecular weight of 374.89 g/mol. Its IUPAC name is (8R)-4-[3-(4-chlorophenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide.

Molecular Properties

Compound Name(8R)-4-[3-(4-chlorophenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide
PubChem CID158882062
Molecular FormulaC19H19ClN2O2S
Molecular Weight374.89 g/mol
Exact Mass374.09
IUPAC Name(8R)-4-[3-(4-chlorophenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide
SMILESNC(=O)c1c(CC(=O)Cc2ccc(Cl)cc2)sc2c1C1CC[C@H](C2)N1
InChIInChI=1S/C19H19ClN2O2S/c20-11-3-1-10(2-4-11)7-13(23)9-16-18(19(21)24)17-14-6-5-12(22-14)8-15(17)25-16/h1-4,12,14,22H,5-9H2,(H2,21,24)/t12-,14?/m1/s1
InChIKeyJDDMSGSZBMDYSL-PUODRLBUSA-N
XLogP3.20
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8R)-4-[3-(4-chlorophenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide?
The IUPAC name of (8R)-4-[3-(4-chlorophenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide (CID 158882062) is (8R)-4-[3-(4-chlorophenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide.
What is the SMILES notation for (8R)-4-[3-(4-chlorophenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide?
The canonical SMILES for (8R)-4-[3-(4-chlorophenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide is NC(=O)c1c(CC(=O)Cc2ccc(Cl)cc2)sc2c1C1CC[C@H](C2)N1.
What is the InChIKey of (8R)-4-[3-(4-chlorophenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide?
The InChIKey is JDDMSGSZBMDYSL-PUODRLBUSA-N. The full InChI is InChI=1S/C19H19ClN2O2S/c20-11-3-1-10(2-4-11)7-13(23)9-16-18(19(21)24)17-14-6-5-12(22-14)8-15(17)25-16/h1-4,12,14,22H,5-9H2,(H2,21,24)/t12-,14?/m1/s1.
What are the key properties of (8R)-4-[3-(4-chlorophenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide?
(8R)-4-[3-(4-chlorophenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide has a molecular weight of 374.89 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-4-[3-(4-chlorophenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide is sourced from PubChem (CID 158882062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).