N-[4-[(2-ethenylsulfanyl-3-methylbut-2-enyl)carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide

C31H30N4O2S — CID 177320110

IUPACN-[4-[(2-ethenylsulfanyl-3-methylbut-2-enyl)carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide
SMILESC=CSC(CNC(=O)c1ccc(NC(=O)c2cc(-c3cccnc3)nc3c(C)cc(C)cc23)cc1)=C(C)C
InChIInChI=1S/C31H30N4O2S/c1-6-38-28(19(2)3)18-33-30(36)22-9-11-24(12-10-22)34-31(37)26-16-27(23-8-7-13-32-17-23)35-29-21(5)14-20(4)15-25(26)29/h6-17H,1,18H2,2-5H3,(H,33,36)(H,34,37)
InChIKeyYRFFHEGFBHXUCM-UHFFFAOYSA-N
MW522.67 g/mol
LogP7.07
Rot. Bonds8

About N-[4-[(2-ethenylsulfanyl-3-methylbut-2-enyl)carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide

N-[4-[(2-ethenylsulfanyl-3-methylbut-2-enyl)carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide (PubChem CID 177320110) has the molecular formula C31H30N4O2S and a molecular weight of 522.67 g/mol. Its IUPAC name is N-[4-[(2-ethenylsulfanyl-3-methylbut-2-enyl)carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-ethenylsulfanyl-3-methylbut-2-enyl)carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide
PubChem CID177320110
Molecular FormulaC31H30N4O2S
Molecular Weight522.67 g/mol
Exact Mass522.21
IUPAC NameN-[4-[(2-ethenylsulfanyl-3-methylbut-2-enyl)carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide
SMILESC=CSC(CNC(=O)c1ccc(NC(=O)c2cc(-c3cccnc3)nc3c(C)cc(C)cc23)cc1)=C(C)C
InChIInChI=1S/C31H30N4O2S/c1-6-38-28(19(2)3)18-33-30(36)22-9-11-24(12-10-22)34-31(37)26-16-27(23-8-7-13-32-17-23)35-29-21(5)14-20(4)15-25(26)29/h6-17H,1,18H2,2-5H3,(H,33,36)(H,34,37)
InChIKeyYRFFHEGFBHXUCM-UHFFFAOYSA-N
XLogP7.07
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6,8-dimethyl-N-[4-[2-(2-methylprop-1-enoxy)prop-2-enylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320161
N-[4-[[(Z)-5-amino-3-oxohex-4-enyl]carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320068
6,8-dimethyl-N-[4-[[3-methyl-2-(2-methylbutylideneamino)but-2-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320150
N-[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 177319993
6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320073
6,8-dimethyl-N-[4-[methyl-[5-methyl-4-[(Z)-prop-1-enoxy]hex-4-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320016
CID 177319650
CID 177319650
6,8-dimethyl-N-[4-[methyl-[6-methyl-5-[(Z)-prop-1-enoxy]hept-5-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320155
2-(2-chlorophenyl)-N-[4-(2-hydroxyprop-2-enylcarbamoyl)phenyl]-6,8-dimethylquinoline-4-carboxamide
CID 177319795
ethyl 4-[[2-(3-methoxyphenyl)-6,8-dimethylquinoline-4-carbonyl]amino]benzoate
CID 19647745
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 1261290
butyl 4-[[6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoate
CID 17257826

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-ethenylsulfanyl-3-methylbut-2-enyl)carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide?
The IUPAC name of N-[4-[(2-ethenylsulfanyl-3-methylbut-2-enyl)carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide (CID 177320110) is N-[4-[(2-ethenylsulfanyl-3-methylbut-2-enyl)carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide.
What is the SMILES notation for N-[4-[(2-ethenylsulfanyl-3-methylbut-2-enyl)carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide?
The canonical SMILES for N-[4-[(2-ethenylsulfanyl-3-methylbut-2-enyl)carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide is C=CSC(CNC(=O)c1ccc(NC(=O)c2cc(-c3cccnc3)nc3c(C)cc(C)cc23)cc1)=C(C)C.
What is the InChIKey of N-[4-[(2-ethenylsulfanyl-3-methylbut-2-enyl)carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide?
The InChIKey is YRFFHEGFBHXUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O2S/c1-6-38-28(19(2)3)18-33-30(36)22-9-11-24(12-10-22)34-31(37)26-16-27(23-8-7-13-32-17-23)35-29-21(5)14-20(4)15-25(26)29/h6-17H,1,18H2,2-5H3,(H,33,36)(H,34,37).
What are the key properties of N-[4-[(2-ethenylsulfanyl-3-methylbut-2-enyl)carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide?
N-[4-[(2-ethenylsulfanyl-3-methylbut-2-enyl)carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide has a molecular weight of 522.67 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-ethenylsulfanyl-3-methylbut-2-enyl)carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide is sourced from PubChem (CID 177320110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).