(4-aminoquinazolin-3-ium-2-yl)methyl 3-methylthiophene-2-carboxylate

C15H14N3O2S+ — CID 9451947

IUPAC(4-aminoquinazolin-3-ium-2-yl)methyl 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCc1nc2ccccc2c(N)[nH+]1
InChIInChI=1S/C15H13N3O2S/c1-9-6-7-21-13(9)15(19)20-8-12-17-11-5-3-2-4-10(11)14(16)18-12/h2-7H,8H2,1H3,(H2,16,17,18)/p+1
InChIKeyNPCFTUZHSJCHNU-UHFFFAOYSA-O
MW300.36 g/mol
LogP2.36
Rot. Bonds3

About (4-aminoquinazolin-3-ium-2-yl)methyl 3-methylthiophene-2-carboxylate

(4-aminoquinazolin-3-ium-2-yl)methyl 3-methylthiophene-2-carboxylate (PubChem CID 9451947) has the molecular formula C15H14N3O2S+ and a molecular weight of 300.36 g/mol. Its IUPAC name is (4-aminoquinazolin-3-ium-2-yl)methyl 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(4-aminoquinazolin-3-ium-2-yl)methyl 3-methylthiophene-2-carboxylate
PubChem CID9451947
Molecular FormulaC15H14N3O2S+
Molecular Weight300.36 g/mol
Exact Mass300.08
IUPAC Name(4-aminoquinazolin-3-ium-2-yl)methyl 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCc1nc2ccccc2c(N)[nH+]1
InChIInChI=1S/C15H13N3O2S/c1-9-6-7-21-13(9)15(19)20-8-12-17-11-5-3-2-4-10(11)14(16)18-12/h2-7H,8H2,1H3,(H2,16,17,18)/p+1
InChIKeyNPCFTUZHSJCHNU-UHFFFAOYSA-O
XLogP2.36
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-aminoquinazolin-3-ium-2-yl)methyl 3-methylthiophene-2-carboxylate?
The IUPAC name of (4-aminoquinazolin-3-ium-2-yl)methyl 3-methylthiophene-2-carboxylate (CID 9451947) is (4-aminoquinazolin-3-ium-2-yl)methyl 3-methylthiophene-2-carboxylate.
What is the SMILES notation for (4-aminoquinazolin-3-ium-2-yl)methyl 3-methylthiophene-2-carboxylate?
The canonical SMILES for (4-aminoquinazolin-3-ium-2-yl)methyl 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCc1nc2ccccc2c(N)[nH+]1.
What is the InChIKey of (4-aminoquinazolin-3-ium-2-yl)methyl 3-methylthiophene-2-carboxylate?
The InChIKey is NPCFTUZHSJCHNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13N3O2S/c1-9-6-7-21-13(9)15(19)20-8-12-17-11-5-3-2-4-10(11)14(16)18-12/h2-7H,8H2,1H3,(H2,16,17,18)/p+1.
What are the key properties of (4-aminoquinazolin-3-ium-2-yl)methyl 3-methylthiophene-2-carboxylate?
(4-aminoquinazolin-3-ium-2-yl)methyl 3-methylthiophene-2-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminoquinazolin-3-ium-2-yl)methyl 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 9451947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).