2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile

C29H31ClN6O3S — CID 134594410

IUPAC2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile
SMILESCOc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(CC#N)cnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C29H31ClN6O3S/c1-35-10-8-32-29(35)40-27-5-4-21(16-23(27)30)34-28-20(6-7-31)19-33-24-18-26(25(37-2)17-22(24)28)39-13-3-9-36-11-14-38-15-12-36/h4-5,8,10,16-19H,3,6,9,11-15H2,1-2H3,(H,33,34)
InChIKeyGNTFOKYZUUUMSX-UHFFFAOYSA-N
MW579.13 g/mol
LogP5.69
Rot. Bonds11

About 2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile

2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile (PubChem CID 134594410) has the molecular formula C29H31ClN6O3S and a molecular weight of 579.13 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile
PubChem CID134594410
Molecular FormulaC29H31ClN6O3S
Molecular Weight579.13 g/mol
Exact Mass578.19
IUPAC Name2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile
SMILESCOc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(CC#N)cnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C29H31ClN6O3S/c1-35-10-8-32-29(35)40-27-5-4-21(16-23(27)30)34-28-20(6-7-31)19-33-24-18-26(25(37-2)17-22(24)28)39-13-3-9-36-11-14-38-15-12-36/h4-5,8,10,16-19H,3,6,9,11-15H2,1-2H3,(H,33,34)
InChIKeyGNTFOKYZUUUMSX-UHFFFAOYSA-N
XLogP5.69
TPSA97.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.13
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile?
The IUPAC name of 2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile (CID 134594410) is 2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile.
What is the SMILES notation for 2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile?
The canonical SMILES for 2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile is COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(CC#N)cnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile?
The InChIKey is GNTFOKYZUUUMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O3S/c1-35-10-8-32-29(35)40-27-5-4-21(16-23(27)30)34-28-20(6-7-31)19-33-24-18-26(25(37-2)17-22(24)28)39-13-3-9-36-11-14-38-15-12-36/h4-5,8,10,16-19H,3,6,9,11-15H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile?
2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile has a molecular weight of 579.13 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile is sourced from PubChem (CID 134594410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).