(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-chloro-5-nitrobenzoate

C14H8ClN3O5S — CID 135600178

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-chloro-5-nitrobenzoate
SMILESO=C(OCc1nc2ccsc2c(=O)[nH]1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H8ClN3O5S/c15-9-2-1-7(18(21)22)5-8(9)14(20)23-6-11-16-10-3-4-24-12(10)13(19)17-11/h1-5H,6H2,(H,16,17,19)
InChIKeyDYXFFOHGGIHQHD-UHFFFAOYSA-N
MW365.75 g/mol
LogP2.90
Rot. Bonds4

About (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-chloro-5-nitrobenzoate

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-chloro-5-nitrobenzoate (PubChem CID 135600178) has the molecular formula C14H8ClN3O5S and a molecular weight of 365.75 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-chloro-5-nitrobenzoate
PubChem CID135600178
Molecular FormulaC14H8ClN3O5S
Molecular Weight365.75 g/mol
Exact Mass364.99
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-chloro-5-nitrobenzoate
SMILESO=C(OCc1nc2ccsc2c(=O)[nH]1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H8ClN3O5S/c15-9-2-1-7(18(21)22)5-8(9)14(20)23-6-11-16-10-3-4-24-12(10)13(19)17-11/h1-5H,6H2,(H,16,17,19)
InChIKeyDYXFFOHGGIHQHD-UHFFFAOYSA-N
XLogP2.90
TPSA115.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.75
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-amino-4-chlorobenzoate
CID 135787521
(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 2-ethoxybenzoate
CID 135787464
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenoxybenzoate
CID 135787467
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-chloro-5-nitrobenzoate
CID 8647607
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
CID 135730058
(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 3-(4-chlorophenyl)sulfanylpropanoate
CID 135690644
(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-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
CID 7813594
(4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 135815739

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-chloro-5-nitrobenzoate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-chloro-5-nitrobenzoate (CID 135600178) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-chloro-5-nitrobenzoate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-chloro-5-nitrobenzoate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-chloro-5-nitrobenzoate is O=C(OCc1nc2ccsc2c(=O)[nH]1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-chloro-5-nitrobenzoate?
The InChIKey is DYXFFOHGGIHQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3O5S/c15-9-2-1-7(18(21)22)5-8(9)14(20)23-6-11-16-10-3-4-24-12(10)13(19)17-11/h1-5H,6H2,(H,16,17,19).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-chloro-5-nitrobenzoate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-chloro-5-nitrobenzoate has a molecular weight of 365.75 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 135600178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).