2-[[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino]ethyl carbamate

C21H22N6O3S — CID 175231008

IUPAC2-[[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino]ethyl carbamate
SMILESCCc1c(C#N)c(SC(C(N)=O)c2ccccc2)nc(N(C)CCOC(N)=O)c1C#N
InChIInChI=1S/C21H22N6O3S/c1-3-14-15(11-22)19(27(2)9-10-30-21(25)29)26-20(16(14)12-23)31-17(18(24)28)13-7-5-4-6-8-13/h4-8,17H,3,9-10H2,1-2H3,(H2,24,28)(H2,25,29)
InChIKeyCTSQLKBMJSCJOS-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.24
Rot. Bonds9

About 2-[[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino]ethyl carbamate

2-[[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino]ethyl carbamate (PubChem CID 175231008) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino]ethyl carbamate.

Molecular Properties

Compound Name2-[[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino]ethyl carbamate
PubChem CID175231008
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name2-[[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino]ethyl carbamate
SMILESCCc1c(C#N)c(SC(C(N)=O)c2ccccc2)nc(N(C)CCOC(N)=O)c1C#N
InChIInChI=1S/C21H22N6O3S/c1-3-14-15(11-22)19(27(2)9-10-30-21(25)29)26-20(16(14)12-23)31-17(18(24)28)13-7-5-4-6-8-13/h4-8,17H,3,9-10H2,1-2H3,(H2,24,28)(H2,25,29)
InChIKeyCTSQLKBMJSCJOS-UHFFFAOYSA-N
XLogP2.24
TPSA159.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino]ethyl carbamate?
The IUPAC name of 2-[[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino]ethyl carbamate (CID 175231008) is 2-[[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino]ethyl carbamate.
What is the SMILES notation for 2-[[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino]ethyl carbamate?
The canonical SMILES for 2-[[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino]ethyl carbamate is CCc1c(C#N)c(SC(C(N)=O)c2ccccc2)nc(N(C)CCOC(N)=O)c1C#N.
What is the InChIKey of 2-[[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino]ethyl carbamate?
The InChIKey is CTSQLKBMJSCJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-3-14-15(11-22)19(27(2)9-10-30-21(25)29)26-20(16(14)12-23)31-17(18(24)28)13-7-5-4-6-8-13/h4-8,17H,3,9-10H2,1-2H3,(H2,24,28)(H2,25,29).
What are the key properties of 2-[[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino]ethyl carbamate?
2-[[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino]ethyl carbamate has a molecular weight of 438.51 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino]ethyl carbamate is sourced from PubChem (CID 175231008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).