methyl 2-(5-chlorothiophen-2-yl)-4-ethoxyquinazoline-7-carboxylate

C16H13ClN2O3S — CID 122423918

IUPACmethyl 2-(5-chlorothiophen-2-yl)-4-ethoxyquinazoline-7-carboxylate
SMILESCCOc1nc(-c2ccc(Cl)s2)nc2cc(C(=O)OC)ccc12
InChIInChI=1S/C16H13ClN2O3S/c1-3-22-15-10-5-4-9(16(20)21-2)8-11(10)18-14(19-15)12-6-7-13(17)23-12/h4-8H,3H2,1-2H3
InChIKeyAMTDKZFOFXXYEB-UHFFFAOYSA-N
MW348.81 g/mol
LogP4.20
Rot. Bonds4

About methyl 2-(5-chlorothiophen-2-yl)-4-ethoxyquinazoline-7-carboxylate

methyl 2-(5-chlorothiophen-2-yl)-4-ethoxyquinazoline-7-carboxylate (PubChem CID 122423918) has the molecular formula C16H13ClN2O3S and a molecular weight of 348.81 g/mol. Its IUPAC name is methyl 2-(5-chlorothiophen-2-yl)-4-ethoxyquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-chlorothiophen-2-yl)-4-ethoxyquinazoline-7-carboxylate
PubChem CID122423918
Molecular FormulaC16H13ClN2O3S
Molecular Weight348.81 g/mol
Exact Mass348.03
IUPAC Namemethyl 2-(5-chlorothiophen-2-yl)-4-ethoxyquinazoline-7-carboxylate
SMILESCCOc1nc(-c2ccc(Cl)s2)nc2cc(C(=O)OC)ccc12
InChIInChI=1S/C16H13ClN2O3S/c1-3-22-15-10-5-4-9(16(20)21-2)8-11(10)18-14(19-15)12-6-7-13(17)23-12/h4-8H,3H2,1-2H3
InChIKeyAMTDKZFOFXXYEB-UHFFFAOYSA-N
XLogP4.20
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-chlorothiophen-2-yl)-4-ethoxyquinazoline-7-carboxylate?
The IUPAC name of methyl 2-(5-chlorothiophen-2-yl)-4-ethoxyquinazoline-7-carboxylate (CID 122423918) is methyl 2-(5-chlorothiophen-2-yl)-4-ethoxyquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-(5-chlorothiophen-2-yl)-4-ethoxyquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-(5-chlorothiophen-2-yl)-4-ethoxyquinazoline-7-carboxylate is CCOc1nc(-c2ccc(Cl)s2)nc2cc(C(=O)OC)ccc12.
What is the InChIKey of methyl 2-(5-chlorothiophen-2-yl)-4-ethoxyquinazoline-7-carboxylate?
The InChIKey is AMTDKZFOFXXYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S/c1-3-22-15-10-5-4-9(16(20)21-2)8-11(10)18-14(19-15)12-6-7-13(17)23-12/h4-8H,3H2,1-2H3.
What are the key properties of methyl 2-(5-chlorothiophen-2-yl)-4-ethoxyquinazoline-7-carboxylate?
methyl 2-(5-chlorothiophen-2-yl)-4-ethoxyquinazoline-7-carboxylate has a molecular weight of 348.81 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-chlorothiophen-2-yl)-4-ethoxyquinazoline-7-carboxylate is sourced from PubChem (CID 122423918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).