[2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)anilino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate

C37H28N4O5S — CID 166181801

IUPAC[2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)anilino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
SMILESCOc1ccc2cc(-c3cc(C(=O)OCC(=O)Nc4cccc(-c5nc6sc(C)c(C)c6c(=O)[nH]5)c4)c4ccccc4n3)ccc2c1
InChIInChI=1S/C37H28N4O5S/c1-20-21(2)47-36-33(20)35(43)40-34(41-36)25-7-6-8-26(16-25)38-32(42)19-46-37(44)29-18-31(39-30-10-5-4-9-28(29)30)24-12-11-23-17-27(45-3)14-13-22(23)15-24/h4-18H,19H2,1-3H3,(H,38,42)(H,40,41,43)
InChIKeyCYUAUBCJORZSSB-UHFFFAOYSA-N
MW640.72 g/mol
LogP7.44
Rot. Bonds7

About [2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)anilino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate

[2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)anilino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate (PubChem CID 166181801) has the molecular formula C37H28N4O5S and a molecular weight of 640.72 g/mol. Its IUPAC name is [2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)anilino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)anilino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
PubChem CID166181801
Molecular FormulaC37H28N4O5S
Molecular Weight640.72 g/mol
Exact Mass640.18
IUPAC Name[2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)anilino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
SMILESCOc1ccc2cc(-c3cc(C(=O)OCC(=O)Nc4cccc(-c5nc6sc(C)c(C)c6c(=O)[nH]5)c4)c4ccccc4n3)ccc2c1
InChIInChI=1S/C37H28N4O5S/c1-20-21(2)47-36-33(20)35(43)40-34(41-36)25-7-6-8-26(16-25)38-32(42)19-46-37(44)29-18-31(39-30-10-5-4-9-28(29)30)24-12-11-23-17-27(45-3)14-13-22(23)15-24/h4-18H,19H2,1-3H3,(H,38,42)(H,40,41,43)
InChIKeyCYUAUBCJORZSSB-UHFFFAOYSA-N
XLogP7.44
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.72
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)anilino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate with MolForge

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 17261984
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
CID 23829059
(2-methoxy-2-oxoethyl) 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
CID 16568659
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
CID 2403708
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
CID 3264939
[2-(3-methoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484557
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 17258500
[2-(3-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825012
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
CID 4658233
[2-(3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 35573461
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 23994526
[2-(3-methoxyanilino)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 2434582

Frequently Asked Questions

What is the IUPAC name of [2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)anilino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate?
The IUPAC name of [2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)anilino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate (CID 166181801) is [2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)anilino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)anilino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate?
The canonical SMILES for [2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)anilino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate is COc1ccc2cc(-c3cc(C(=O)OCC(=O)Nc4cccc(-c5nc6sc(C)c(C)c6c(=O)[nH]5)c4)c4ccccc4n3)ccc2c1.
What is the InChIKey of [2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)anilino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate?
The InChIKey is CYUAUBCJORZSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N4O5S/c1-20-21(2)47-36-33(20)35(43)40-34(41-36)25-7-6-8-26(16-25)38-32(42)19-46-37(44)29-18-31(39-30-10-5-4-9-28(29)30)24-12-11-23-17-27(45-3)14-13-22(23)15-24/h4-18H,19H2,1-3H3,(H,38,42)(H,40,41,43).
What are the key properties of [2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)anilino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate?
[2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)anilino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate has a molecular weight of 640.72 g/mol, XLogP of 7.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)anilino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 166181801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).