ethyl 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate

C20H18N4O3S — CID 44968259

IUPACethyl 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc3ncnc(NCc4csc(C)n4)c3c2)o1
InChIInChI=1S/C20H18N4O3S/c1-3-26-20(25)18-7-6-17(27-18)13-4-5-16-15(8-13)19(23-11-22-16)21-9-14-10-28-12(2)24-14/h4-8,10-11H,3,9H2,1-2H3,(H,21,22,23)
InChIKeyLAMPWKNHJWKCSD-UHFFFAOYSA-N
MW394.46 g/mol
LogP4.44
Rot. Bonds6

About ethyl 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate

ethyl 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate (PubChem CID 44968259) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is ethyl 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate
PubChem CID44968259
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Nameethyl 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc3ncnc(NCc4csc(C)n4)c3c2)o1
InChIInChI=1S/C20H18N4O3S/c1-3-26-20(25)18-7-6-17(27-18)13-4-5-16-15(8-13)19(23-11-22-16)21-9-14-10-28-12(2)24-14/h4-8,10-11H,3,9H2,1-2H3,(H,21,22,23)
InChIKeyLAMPWKNHJWKCSD-UHFFFAOYSA-N
XLogP4.44
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate (CID 44968259) is ethyl 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate is CCOC(=O)c1ccc(-c2ccc3ncnc(NCc4csc(C)n4)c3c2)o1.
What is the InChIKey of ethyl 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate?
The InChIKey is LAMPWKNHJWKCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-3-26-20(25)18-7-6-17(27-18)13-4-5-16-15(8-13)19(23-11-22-16)21-9-14-10-28-12(2)24-14/h4-8,10-11H,3,9H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate?
ethyl 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate has a molecular weight of 394.46 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate is sourced from PubChem (CID 44968259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).