N-(3,5-dichloro-4-pyridinyl)-8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(5-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]quinoline-6-carboxamide

C34H24Cl2N4O3S2 — CID 22083774

IUPACN-(3,5-dichloro-4-pyridinyl)-8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(5-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]quinoline-6-carboxamide
SMILESCc1cnc(/C(=C\c2cccc(-c3cc(C(=O)Nc4c(Cl)cncc4Cl)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C34H24Cl2N4O3S2/c1-20-17-39-34(44-20)28(22-8-10-26(11-9-22)45(2,42)43)14-21-5-3-6-23(13-21)27-16-25(15-24-7-4-12-38-31(24)27)33(41)40-32-29(35)18-37-19-30(32)36/h3-19H,1-2H3,(H,37,40,41)/b28-14-
InChIKeyYLQMRHDHVXYYOV-MUXKCCDJSA-N
MW671.63 g/mol
LogP8.61
Rot. Bonds7

About N-(3,5-dichloro-4-pyridinyl)-8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(5-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]quinoline-6-carboxamide

N-(3,5-dichloro-4-pyridinyl)-8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(5-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]quinoline-6-carboxamide (PubChem CID 22083774) has the molecular formula C34H24Cl2N4O3S2 and a molecular weight of 671.63 g/mol. Its IUPAC name is N-(3,5-dichloro-4-pyridinyl)-8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(5-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-(3,5-dichloro-4-pyridinyl)-8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(5-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]quinoline-6-carboxamide
PubChem CID22083774
Molecular FormulaC34H24Cl2N4O3S2
Molecular Weight671.63 g/mol
Exact Mass670.07
IUPAC NameN-(3,5-dichloro-4-pyridinyl)-8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(5-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]quinoline-6-carboxamide
SMILESCc1cnc(/C(=C\c2cccc(-c3cc(C(=O)Nc4c(Cl)cncc4Cl)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C34H24Cl2N4O3S2/c1-20-17-39-34(44-20)28(22-8-10-26(11-9-22)45(2,42)43)14-21-5-3-6-23(13-21)27-16-25(15-24-7-4-12-38-31(24)27)33(41)40-32-29(35)18-37-19-30(32)36/h3-19H,1-2H3,(H,37,40,41)/b28-14-
InChIKeyYLQMRHDHVXYYOV-MUXKCCDJSA-N
XLogP8.61
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.63
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze N-(3,5-dichloro-4-pyridinyl)-8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(5-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]quinoline-6-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-pyridinyl)-8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(5-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]quinoline-6-carboxamide?
The IUPAC name of N-(3,5-dichloro-4-pyridinyl)-8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(5-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]quinoline-6-carboxamide (CID 22083774) is N-(3,5-dichloro-4-pyridinyl)-8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(5-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]quinoline-6-carboxamide.
What is the SMILES notation for N-(3,5-dichloro-4-pyridinyl)-8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(5-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]quinoline-6-carboxamide?
The canonical SMILES for N-(3,5-dichloro-4-pyridinyl)-8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(5-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]quinoline-6-carboxamide is Cc1cnc(/C(=C\c2cccc(-c3cc(C(=O)Nc4c(Cl)cncc4Cl)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)s1.
What is the InChIKey of N-(3,5-dichloro-4-pyridinyl)-8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(5-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]quinoline-6-carboxamide?
The InChIKey is YLQMRHDHVXYYOV-MUXKCCDJSA-N. The full InChI is InChI=1S/C34H24Cl2N4O3S2/c1-20-17-39-34(44-20)28(22-8-10-26(11-9-22)45(2,42)43)14-21-5-3-6-23(13-21)27-16-25(15-24-7-4-12-38-31(24)27)33(41)40-32-29(35)18-37-19-30(32)36/h3-19H,1-2H3,(H,37,40,41)/b28-14-.
What are the key properties of N-(3,5-dichloro-4-pyridinyl)-8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(5-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]quinoline-6-carboxamide?
N-(3,5-dichloro-4-pyridinyl)-8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(5-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]quinoline-6-carboxamide has a molecular weight of 671.63 g/mol, XLogP of 8.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-pyridinyl)-8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(5-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]quinoline-6-carboxamide is sourced from PubChem (CID 22083774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).