2-(5-chlorothiophen-2-yl)-N-[3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide

C31H22Cl2N4O2S2 — CID 3689968

IUPAC2-(5-chlorothiophen-2-yl)-N-[3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide
SMILESO=C(NCCCNC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIInChI=1S/C31H22Cl2N4O2S2/c32-28-12-10-26(40-28)24-16-20(18-6-1-3-8-22(18)36-24)30(38)34-14-5-15-35-31(39)21-17-25(27-11-13-29(33)41-27)37-23-9-4-2-7-19(21)23/h1-4,6-13,16-17H,5,14-15H2,(H,34,38)(H,35,39)
InChIKeyPZXGBAVPSQSNLB-UHFFFAOYSA-N
MW617.58 g/mol
LogP8.10
Rot. Bonds8

About 2-(5-chlorothiophen-2-yl)-N-[3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide

2-(5-chlorothiophen-2-yl)-N-[3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide (PubChem CID 3689968) has the molecular formula C31H22Cl2N4O2S2 and a molecular weight of 617.58 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide
PubChem CID3689968
Molecular FormulaC31H22Cl2N4O2S2
Molecular Weight617.58 g/mol
Exact Mass616.06
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide
SMILESO=C(NCCCNC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIInChI=1S/C31H22Cl2N4O2S2/c32-28-12-10-26(40-28)24-16-20(18-6-1-3-8-22(18)36-24)30(38)34-14-5-15-35-31(39)21-17-25(27-11-13-29(33)41-27)37-23-9-4-2-7-19(21)23/h1-4,6-13,16-17H,5,14-15H2,(H,34,38)(H,35,39)
InChIKeyPZXGBAVPSQSNLB-UHFFFAOYSA-N
XLogP8.10
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.58
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chlorothiophen-2-yl)-N-pentylquinoline-4-carboxamide
CID 4163216
2-(5-chlorothiophen-2-yl)-N-(thiophen-2-ylmethyl)quinoline-4-carboxamide
CID 1010569
2-(5-chlorothiophen-2-yl)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]quinoline-4-carboxamide
CID 22110368
2-(5-chlorothiophen-2-yl)-N-phenylmethoxyquinoline-4-carboxamide
CID 18229256
2-(3,4-dichlorophenyl)-N-[3-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide
CID 3705403
2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide
CID 5201132
N-(4-anilinophenyl)-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide
CID 4155187
2-(5-chlorothiophen-2-yl)-N-(2-ethylphenyl)quinoline-4-carboxamide
CID 3457981
2-(5-chlorothiophen-2-yl)-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
CID 2862861
2-(5-bromothiophen-2-yl)-N-[3-(dimethylamino)propyl]quinoline-4-carboxamide
CID 15991683
2-(5-chlorothiophen-2-yl)-N-(3-methylphenyl)quinoline-4-carboxamide
CID 1219796
2-(2-chlorophenyl)-N-[2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 4581581

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide (CID 3689968) is 2-(5-chlorothiophen-2-yl)-N-[3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide is O=C(NCCCNC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)c1cc(-c2ccc(Cl)s2)nc2ccccc12.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide?
The InChIKey is PZXGBAVPSQSNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl2N4O2S2/c32-28-12-10-26(40-28)24-16-20(18-6-1-3-8-22(18)36-24)30(38)34-14-5-15-35-31(39)21-17-25(27-11-13-29(33)41-27)37-23-9-4-2-7-19(21)23/h1-4,6-13,16-17H,5,14-15H2,(H,34,38)(H,35,39).
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide?
2-(5-chlorothiophen-2-yl)-N-[3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide has a molecular weight of 617.58 g/mol, XLogP of 8.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide is sourced from PubChem (CID 3689968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).