methyl 2-(5-acetylthiophen-2-yl)-6-amino-5-chloropyrimidine-4-carboxylate

C12H10ClN3O3S — CID 58291703

IUPACmethyl 2-(5-acetylthiophen-2-yl)-6-amino-5-chloropyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C(C)=O)s2)nc(N)c1Cl
InChIInChI=1S/C12H10ClN3O3S/c1-5(17)6-3-4-7(20-6)11-15-9(12(18)19-2)8(13)10(14)16-11/h3-4H,1-2H3,(H2,14,15,16)
InChIKeyXQRCYYBKWQMPEI-UHFFFAOYSA-N
MW311.75 g/mol
LogP2.43
Rot. Bonds3

About methyl 2-(5-acetylthiophen-2-yl)-6-amino-5-chloropyrimidine-4-carboxylate

methyl 2-(5-acetylthiophen-2-yl)-6-amino-5-chloropyrimidine-4-carboxylate (PubChem CID 58291703) has the molecular formula C12H10ClN3O3S and a molecular weight of 311.75 g/mol. Its IUPAC name is methyl 2-(5-acetylthiophen-2-yl)-6-amino-5-chloropyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-acetylthiophen-2-yl)-6-amino-5-chloropyrimidine-4-carboxylate
PubChem CID58291703
Molecular FormulaC12H10ClN3O3S
Molecular Weight311.75 g/mol
Exact Mass311.01
IUPAC Namemethyl 2-(5-acetylthiophen-2-yl)-6-amino-5-chloropyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C(C)=O)s2)nc(N)c1Cl
InChIInChI=1S/C12H10ClN3O3S/c1-5(17)6-3-4-7(20-6)11-15-9(12(18)19-2)8(13)10(14)16-11/h3-4H,1-2H3,(H2,14,15,16)
InChIKeyXQRCYYBKWQMPEI-UHFFFAOYSA-N
XLogP2.43
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-acetylthiophen-2-yl)-6-amino-5-chloropyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(5-acetylthiophen-2-yl)-6-amino-5-chloropyrimidine-4-carboxylate (CID 58291703) is methyl 2-(5-acetylthiophen-2-yl)-6-amino-5-chloropyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(5-acetylthiophen-2-yl)-6-amino-5-chloropyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(5-acetylthiophen-2-yl)-6-amino-5-chloropyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(C(C)=O)s2)nc(N)c1Cl.
What is the InChIKey of methyl 2-(5-acetylthiophen-2-yl)-6-amino-5-chloropyrimidine-4-carboxylate?
The InChIKey is XQRCYYBKWQMPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3S/c1-5(17)6-3-4-7(20-6)11-15-9(12(18)19-2)8(13)10(14)16-11/h3-4H,1-2H3,(H2,14,15,16).
What are the key properties of methyl 2-(5-acetylthiophen-2-yl)-6-amino-5-chloropyrimidine-4-carboxylate?
methyl 2-(5-acetylthiophen-2-yl)-6-amino-5-chloropyrimidine-4-carboxylate has a molecular weight of 311.75 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-acetylthiophen-2-yl)-6-amino-5-chloropyrimidine-4-carboxylate is sourced from PubChem (CID 58291703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).