4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(morpholine-4-carbonyl)phenyl]quinoline-3-carbonitrile

C31H25ClN6O2S — CID 23438212

IUPAC4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(morpholine-4-carbonyl)phenyl]quinoline-3-carbonitrile
SMILESCn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(-c4ccc(C(=O)N5CCOCC5)cc4)ccc23)cc1Cl
InChIInChI=1S/C31H25ClN6O2S/c1-37-11-10-34-31(37)41-28-9-7-24(17-26(28)32)36-29-23(18-33)19-35-27-16-22(6-8-25(27)29)20-2-4-21(5-3-20)30(39)38-12-14-40-15-13-38/h2-11,16-17,19H,12-15H2,1H3,(H,35,36)
InChIKeyPRLWXPTZPYWATN-UHFFFAOYSA-N
MW581.10 g/mol
LogP6.53
Rot. Bonds6

About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(morpholine-4-carbonyl)phenyl]quinoline-3-carbonitrile

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(morpholine-4-carbonyl)phenyl]quinoline-3-carbonitrile (PubChem CID 23438212) has the molecular formula C31H25ClN6O2S and a molecular weight of 581.10 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(morpholine-4-carbonyl)phenyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(morpholine-4-carbonyl)phenyl]quinoline-3-carbonitrile
PubChem CID23438212
Molecular FormulaC31H25ClN6O2S
Molecular Weight581.10 g/mol
Exact Mass580.14
IUPAC Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(morpholine-4-carbonyl)phenyl]quinoline-3-carbonitrile
SMILESCn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(-c4ccc(C(=O)N5CCOCC5)cc4)ccc23)cc1Cl
InChIInChI=1S/C31H25ClN6O2S/c1-37-11-10-34-31(37)41-28-9-7-24(17-26(28)32)36-29-23(18-33)19-35-27-16-22(6-8-25(27)29)20-2-4-21(5-3-20)30(39)38-12-14-40-15-13-38/h2-11,16-17,19H,12-15H2,1H3,(H,35,36)
InChIKeyPRLWXPTZPYWATN-UHFFFAOYSA-N
XLogP6.53
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.10
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(morpholine-4-carbonyl)phenyl]quinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(morpholine-4-carbonyl)phenyl]quinoline-3-carbonitrile (CID 23438212) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(morpholine-4-carbonyl)phenyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(morpholine-4-carbonyl)phenyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(morpholine-4-carbonyl)phenyl]quinoline-3-carbonitrile is Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(-c4ccc(C(=O)N5CCOCC5)cc4)ccc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(morpholine-4-carbonyl)phenyl]quinoline-3-carbonitrile?
The InChIKey is PRLWXPTZPYWATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN6O2S/c1-37-11-10-34-31(37)41-28-9-7-24(17-26(28)32)36-29-23(18-33)19-35-27-16-22(6-8-25(27)29)20-2-4-21(5-3-20)30(39)38-12-14-40-15-13-38/h2-11,16-17,19H,12-15H2,1H3,(H,35,36).
What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(morpholine-4-carbonyl)phenyl]quinoline-3-carbonitrile?
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(morpholine-4-carbonyl)phenyl]quinoline-3-carbonitrile has a molecular weight of 581.10 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(morpholine-4-carbonyl)phenyl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).