ethyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

C30H22ClFN2O3S — CID 5087010

IUPACethyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1c(C)c(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C30H22ClFN2O3S/c1-3-37-30(36)26-23(18-10-14-21(32)15-11-18)16-38-29(26)34-28(35)25-17(2)27(19-8-12-20(31)13-9-19)33-24-7-5-4-6-22(24)25/h4-16H,3H2,1-2H3,(H,34,35)
InChIKeyNCWHVNBMKGDKGU-UHFFFAOYSA-N
MW545.04 g/mol
LogP8.16
Rot. Bonds6

About ethyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

ethyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 5087010) has the molecular formula C30H22ClFN2O3S and a molecular weight of 545.04 g/mol. Its IUPAC name is ethyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
PubChem CID5087010
Molecular FormulaC30H22ClFN2O3S
Molecular Weight545.04 g/mol
Exact Mass544.10
IUPAC Nameethyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1c(C)c(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C30H22ClFN2O3S/c1-3-37-30(36)26-23(18-10-14-21(32)15-11-18)16-38-29(26)34-28(35)25-17(2)27(19-8-12-20(31)13-9-19)33-24-7-5-4-6-22(24)25/h4-16H,3H2,1-2H3,(H,34,35)
InChIKeyNCWHVNBMKGDKGU-UHFFFAOYSA-N
XLogP8.16
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.04
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 5087010) is ethyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1c(C)c(-c2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of ethyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is NCWHVNBMKGDKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClFN2O3S/c1-3-37-30(36)26-23(18-10-14-21(32)15-11-18)16-38-29(26)34-28(35)25-17(2)27(19-8-12-20(31)13-9-19)33-24-7-5-4-6-22(24)25/h4-16H,3H2,1-2H3,(H,34,35).
What are the key properties of ethyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
ethyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 545.04 g/mol, XLogP of 8.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 5087010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).