4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile

C29H25ClN6OS2 — CID 23438055

IUPAC4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile
SMILESCn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCOCC5)c4)ccc23)cc1Cl
InChIInChI=1S/C29H25ClN6OS2/c1-35-7-6-32-29(35)39-27-5-3-22(14-25(27)30)34-28-21(15-31)16-33-26-13-19(2-4-24(26)28)20-12-23(38-18-20)17-36-8-10-37-11-9-36/h2-7,12-14,16,18H,8-11,17H2,1H3,(H,33,34)
InChIKeyLAUHMLHVGRILEH-UHFFFAOYSA-N
MW573.15 g/mol
LogP6.95
Rot. Bonds7

About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile (PubChem CID 23438055) has the molecular formula C29H25ClN6OS2 and a molecular weight of 573.15 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile
PubChem CID23438055
Molecular FormulaC29H25ClN6OS2
Molecular Weight573.15 g/mol
Exact Mass572.12
IUPAC Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile
SMILESCn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCOCC5)c4)ccc23)cc1Cl
InChIInChI=1S/C29H25ClN6OS2/c1-35-7-6-32-29(35)39-27-5-3-22(14-25(27)30)34-28-21(15-31)16-33-26-13-19(2-4-24(26)28)20-12-23(38-18-20)17-36-8-10-37-11-9-36/h2-7,12-14,16,18H,8-11,17H2,1H3,(H,33,34)
InChIKeyLAUHMLHVGRILEH-UHFFFAOYSA-N
XLogP6.95
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.15
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile
CID 23438112
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(piperazin-1-ylmethyl)phenyl]quinoline-3-carbonitrile
CID 23438154
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile
CID 23438005
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile
CID 23437895
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(morpholine-4-carbonyl)phenyl]quinoline-3-carbonitrile
CID 23438212
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile
CID 23438227
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile
CID 23437924
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-(2-morpholin-4-ylethoxy)-7-piperidin-1-ylquinoline-3-carbonitrile
CID 24778086
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile
CID 23438192
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile
CID 91299551
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoro-6-(thiomorpholin-4-ylmethoxy)quinoline-3-carbonitrile
CID 101452329
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-piperidin-1-yl-6-(piperidin-1-ylmethoxy)quinoline-3-carbonitrile
CID 101452325

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile (CID 23438055) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile is Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCOCC5)c4)ccc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile?
The InChIKey is LAUHMLHVGRILEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN6OS2/c1-35-7-6-32-29(35)39-27-5-3-22(14-25(27)30)34-28-21(15-31)16-33-26-13-19(2-4-24(26)28)20-12-23(38-18-20)17-36-8-10-37-11-9-36/h2-7,12-14,16,18H,8-11,17H2,1H3,(H,33,34).
What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile?
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile has a molecular weight of 573.15 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).