ethyl 5-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]quinazolin-6-yl]furan-2-carboxylate

C22H21N3O3S — CID 44968227

IUPACethyl 5-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]quinazolin-6-yl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc3ncnc(N(C)Cc4sccc4C)c3c2)o1
InChIInChI=1S/C22H21N3O3S/c1-4-27-22(26)19-8-7-18(28-19)15-5-6-17-16(11-15)21(24-13-23-17)25(3)12-20-14(2)9-10-29-20/h5-11,13H,4,12H2,1-3H3
InChIKeyBPOJSXUQUUUPFU-UHFFFAOYSA-N
MW407.50 g/mol
LogP5.07
Rot. Bonds6

About ethyl 5-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]quinazolin-6-yl]furan-2-carboxylate

ethyl 5-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]quinazolin-6-yl]furan-2-carboxylate (PubChem CID 44968227) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is ethyl 5-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]quinazolin-6-yl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]quinazolin-6-yl]furan-2-carboxylate
PubChem CID44968227
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Nameethyl 5-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]quinazolin-6-yl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc3ncnc(N(C)Cc4sccc4C)c3c2)o1
InChIInChI=1S/C22H21N3O3S/c1-4-27-22(26)19-8-7-18(28-19)15-5-6-17-16(11-15)21(24-13-23-17)25(3)12-20-14(2)9-10-29-20/h5-11,13H,4,12H2,1-3H3
InChIKeyBPOJSXUQUUUPFU-UHFFFAOYSA-N
XLogP5.07
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.50
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]quinazolin-6-yl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]quinazolin-6-yl]furan-2-carboxylate (CID 44968227) is ethyl 5-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]quinazolin-6-yl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]quinazolin-6-yl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]quinazolin-6-yl]furan-2-carboxylate is CCOC(=O)c1ccc(-c2ccc3ncnc(N(C)Cc4sccc4C)c3c2)o1.
What is the InChIKey of ethyl 5-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]quinazolin-6-yl]furan-2-carboxylate?
The InChIKey is BPOJSXUQUUUPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-4-27-22(26)19-8-7-18(28-19)15-5-6-17-16(11-15)21(24-13-23-17)25(3)12-20-14(2)9-10-29-20/h5-11,13H,4,12H2,1-3H3.
What are the key properties of ethyl 5-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]quinazolin-6-yl]furan-2-carboxylate?
ethyl 5-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]quinazolin-6-yl]furan-2-carboxylate has a molecular weight of 407.50 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]quinazolin-6-yl]furan-2-carboxylate is sourced from PubChem (CID 44968227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).