4-(3-chloro-4-thiophen-2-ylanilino)-6,7-diethoxyquinoline-3-carbonitrile

C24H20ClN3O2S — CID 174393848

IUPAC4-(3-chloro-4-thiophen-2-ylanilino)-6,7-diethoxyquinoline-3-carbonitrile
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(-c4cccs4)c(Cl)c3)c2cc1OCC
InChIInChI=1S/C24H20ClN3O2S/c1-3-29-21-11-18-20(12-22(21)30-4-2)27-14-15(13-26)24(18)28-16-7-8-17(19(25)10-16)23-6-5-9-31-23/h5-12,14H,3-4H2,1-2H3,(H,27,28)
InChIKeyOUJNMDRAXAUKFP-UHFFFAOYSA-N
MW449.96 g/mol
LogP7.03
Rot. Bonds7

About 4-(3-chloro-4-thiophen-2-ylanilino)-6,7-diethoxyquinoline-3-carbonitrile

4-(3-chloro-4-thiophen-2-ylanilino)-6,7-diethoxyquinoline-3-carbonitrile (PubChem CID 174393848) has the molecular formula C24H20ClN3O2S and a molecular weight of 449.96 g/mol. Its IUPAC name is 4-(3-chloro-4-thiophen-2-ylanilino)-6,7-diethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-4-thiophen-2-ylanilino)-6,7-diethoxyquinoline-3-carbonitrile
PubChem CID174393848
Molecular FormulaC24H20ClN3O2S
Molecular Weight449.96 g/mol
Exact Mass449.10
IUPAC Name4-(3-chloro-4-thiophen-2-ylanilino)-6,7-diethoxyquinoline-3-carbonitrile
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(-c4cccs4)c(Cl)c3)c2cc1OCC
InChIInChI=1S/C24H20ClN3O2S/c1-3-29-21-11-18-20(12-22(21)30-4-2)27-14-15(13-26)24(18)28-16-7-8-17(19(25)10-16)23-6-5-9-31-23/h5-12,14H,3-4H2,1-2H3,(H,27,28)
InChIKeyOUJNMDRAXAUKFP-UHFFFAOYSA-N
XLogP7.03
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-chloro-4-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055597
4-(4-ethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055598
4-[(3,4-dichlorophenyl)methylamino]-6,7-diethoxyquinoline-3-carbonitrile
CID 10136640
4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile
CID 27655777
4-chloro-6,7-diethoxyquinoline-3-carbonitrile
CID 10778872
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(dimethylamino)but-2-enamide
CID 141032657
4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride
CID 11786868
N-[4-[3-chloro-4-(3,4-dihydropyridin-6-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide
CID 143337939
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1-oxodithiolane-4-carboxamide
CID 135236491
4-(3-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328853
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1,1-dioxodithiolane-4-sulfonamide
CID 135236599
4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328846

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-thiophen-2-ylanilino)-6,7-diethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(3-chloro-4-thiophen-2-ylanilino)-6,7-diethoxyquinoline-3-carbonitrile (CID 174393848) is 4-(3-chloro-4-thiophen-2-ylanilino)-6,7-diethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-chloro-4-thiophen-2-ylanilino)-6,7-diethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-chloro-4-thiophen-2-ylanilino)-6,7-diethoxyquinoline-3-carbonitrile is CCOc1cc2ncc(C#N)c(Nc3ccc(-c4cccs4)c(Cl)c3)c2cc1OCC.
What is the InChIKey of 4-(3-chloro-4-thiophen-2-ylanilino)-6,7-diethoxyquinoline-3-carbonitrile?
The InChIKey is OUJNMDRAXAUKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2S/c1-3-29-21-11-18-20(12-22(21)30-4-2)27-14-15(13-26)24(18)28-16-7-8-17(19(25)10-16)23-6-5-9-31-23/h5-12,14H,3-4H2,1-2H3,(H,27,28).
What are the key properties of 4-(3-chloro-4-thiophen-2-ylanilino)-6,7-diethoxyquinoline-3-carbonitrile?
4-(3-chloro-4-thiophen-2-ylanilino)-6,7-diethoxyquinoline-3-carbonitrile has a molecular weight of 449.96 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-thiophen-2-ylanilino)-6,7-diethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 174393848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).