N-(4-tert-butylphenyl)-3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanamide

C31H33N3O2S — CID 2241248

IUPACN-(4-tert-butylphenyl)-3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanamide
SMILESCC1(C)CC(=O)c2c(nc(SCCC(=O)Nc3ccc(C(C)(C)C)cc3)c(C#N)c2-c2ccccc2)C1
InChIInChI=1S/C31H33N3O2S/c1-30(2,3)21-11-13-22(14-12-21)33-26(36)15-16-37-29-23(19-32)27(20-9-7-6-8-10-20)28-24(34-29)17-31(4,5)18-25(28)35/h6-14H,15-18H2,1-5H3,(H,33,36)
InChIKeyRVTSTNMMRDYKEP-UHFFFAOYSA-N
MW511.69 g/mol
LogP7.19
Rot. Bonds6

About N-(4-tert-butylphenyl)-3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanamide

N-(4-tert-butylphenyl)-3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanamide (PubChem CID 2241248) has the molecular formula C31H33N3O2S and a molecular weight of 511.69 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanamide
PubChem CID2241248
Molecular FormulaC31H33N3O2S
Molecular Weight511.69 g/mol
Exact Mass511.23
IUPAC NameN-(4-tert-butylphenyl)-3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanamide
SMILESCC1(C)CC(=O)c2c(nc(SCCC(=O)Nc3ccc(C(C)(C)C)cc3)c(C#N)c2-c2ccccc2)C1
InChIInChI=1S/C31H33N3O2S/c1-30(2,3)21-11-13-22(14-12-21)33-26(36)15-16-37-29-23(19-32)27(20-9-7-6-8-10-20)28-24(34-29)17-31(4,5)18-25(28)35/h6-14H,15-18H2,1-5H3,(H,33,36)
InChIKeyRVTSTNMMRDYKEP-UHFFFAOYSA-N
XLogP7.19
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(4-tert-butylphenyl)-3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanamide (CID 2241248) is N-(4-tert-butylphenyl)-3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(4-tert-butylphenyl)-3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanamide is CC1(C)CC(=O)c2c(nc(SCCC(=O)Nc3ccc(C(C)(C)C)cc3)c(C#N)c2-c2ccccc2)C1.
What is the InChIKey of N-(4-tert-butylphenyl)-3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanamide?
The InChIKey is RVTSTNMMRDYKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O2S/c1-30(2,3)21-11-13-22(14-12-21)33-26(36)15-16-37-29-23(19-32)27(20-9-7-6-8-10-20)28-24(34-29)17-31(4,5)18-25(28)35/h6-14H,15-18H2,1-5H3,(H,33,36).
What are the key properties of N-(4-tert-butylphenyl)-3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanamide?
N-(4-tert-butylphenyl)-3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanamide has a molecular weight of 511.69 g/mol, XLogP of 7.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 2241248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).