N-(5-bromo-2-pyridinyl)-4-(4-ethyl-2-ethylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

C26H30BrN3O2S2 — CID 46906640

IUPACN-(5-bromo-2-pyridinyl)-4-(4-ethyl-2-ethylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCCSc1scc(CC)c1C1C(C(=O)Nc2ccc(Br)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C26H30BrN3O2S2/c1-6-15-13-34-25(33-7-2)21(15)23-20(24(32)30-19-9-8-16(27)12-28-19)14(3)29-17-10-26(4,5)11-18(31)22(17)23/h8-9,12-13,23,29H,6-7,10-11H2,1-5H3,(H,28,30,32)
InChIKeyFRDFTCMZQNXBIB-UHFFFAOYSA-N
MW560.58 g/mol
LogP6.82
Rot. Bonds6

About N-(5-bromo-2-pyridinyl)-4-(4-ethyl-2-ethylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

N-(5-bromo-2-pyridinyl)-4-(4-ethyl-2-ethylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 46906640) has the molecular formula C26H30BrN3O2S2 and a molecular weight of 560.58 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-4-(4-ethyl-2-ethylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-4-(4-ethyl-2-ethylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID46906640
Molecular FormulaC26H30BrN3O2S2
Molecular Weight560.58 g/mol
Exact Mass559.10
IUPAC NameN-(5-bromo-2-pyridinyl)-4-(4-ethyl-2-ethylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCCSc1scc(CC)c1C1C(C(=O)Nc2ccc(Br)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C26H30BrN3O2S2/c1-6-15-13-34-25(33-7-2)21(15)23-20(24(32)30-19-9-8-16(27)12-28-19)14(3)29-17-10-26(4,5)11-18(31)22(17)23/h8-9,12-13,23,29H,6-7,10-11H2,1-5H3,(H,28,30,32)
InChIKeyFRDFTCMZQNXBIB-UHFFFAOYSA-N
XLogP6.82
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(5-bromo-2-pyridinyl)-4-(4-ethyl-2-ethylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-bromo-2-pyridinyl)-2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3301431
2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2908392
(4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1348953
(4R)-4-(4-ethoxyphenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92848385
(4R)-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 99657056
(4R)-4-(4-bromophenyl)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1022568
(4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1022458
4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2893307
ethyl (4S)-4-(4-bromothiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1103139
(4R)-N-(5-bromo-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1348842
N-(5-bromo-2-pyridinyl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 4989523
(4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92844182

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-4-(4-ethyl-2-ethylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-4-(4-ethyl-2-ethylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 46906640) is N-(5-bromo-2-pyridinyl)-4-(4-ethyl-2-ethylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-4-(4-ethyl-2-ethylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-4-(4-ethyl-2-ethylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is CCSc1scc(CC)c1C1C(C(=O)Nc2ccc(Br)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-4-(4-ethyl-2-ethylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is FRDFTCMZQNXBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN3O2S2/c1-6-15-13-34-25(33-7-2)21(15)23-20(24(32)30-19-9-8-16(27)12-28-19)14(3)29-17-10-26(4,5)11-18(31)22(17)23/h8-9,12-13,23,29H,6-7,10-11H2,1-5H3,(H,28,30,32).
What are the key properties of N-(5-bromo-2-pyridinyl)-4-(4-ethyl-2-ethylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
N-(5-bromo-2-pyridinyl)-4-(4-ethyl-2-ethylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 560.58 g/mol, XLogP of 6.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-4-(4-ethyl-2-ethylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 46906640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).