(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-amino-4-chlorobenzoate

C14H10ClN3O3S — CID 135787521

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C14H10ClN3O3S/c15-7-1-2-8(9(16)5-7)14(20)21-6-11-17-10-3-4-22-12(10)13(19)18-11/h1-5H,6,16H2,(H,17,18,19)
InChIKeyBWCOTSWBRFZUBL-UHFFFAOYSA-N
MW335.77 g/mol
LogP2.58
Rot. Bonds3

About (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-amino-4-chlorobenzoate

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-amino-4-chlorobenzoate (PubChem CID 135787521) has the molecular formula C14H10ClN3O3S and a molecular weight of 335.77 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-amino-4-chlorobenzoate
PubChem CID135787521
Molecular FormulaC14H10ClN3O3S
Molecular Weight335.77 g/mol
Exact Mass335.01
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C14H10ClN3O3S/c15-7-1-2-8(9(16)5-7)14(20)21-6-11-17-10-3-4-22-12(10)13(19)18-11/h1-5H,6,16H2,(H,17,18,19)
InChIKeyBWCOTSWBRFZUBL-UHFFFAOYSA-N
XLogP2.58
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-chloro-5-nitrobenzoate
CID 135600178
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 135787482
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 135690644
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-ethoxybenzoate
CID 135787464
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenoxybenzoate
CID 135787467
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate
CID 135830204
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-but-2-enoate
CID 135690415
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-butoxybenzoate
CID 135787483
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 135787520
2-O-ethyl 4-O-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 135690638
1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate
CID 2369518
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 135737744

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-amino-4-chlorobenzoate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-amino-4-chlorobenzoate (CID 135787521) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-amino-4-chlorobenzoate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-amino-4-chlorobenzoate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-amino-4-chlorobenzoate is Nc1cc(Cl)ccc1C(=O)OCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-amino-4-chlorobenzoate?
The InChIKey is BWCOTSWBRFZUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O3S/c15-7-1-2-8(9(16)5-7)14(20)21-6-11-17-10-3-4-22-12(10)13(19)18-11/h1-5H,6,16H2,(H,17,18,19).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-amino-4-chlorobenzoate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-amino-4-chlorobenzoate has a molecular weight of 335.77 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-amino-4-chlorobenzoate is sourced from PubChem (CID 135787521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).