(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(2,6-dichlorobenzoyl)amino]acetate

C18H15Cl2N3O4S — CID 71305169

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(2,6-dichlorobenzoyl)amino]acetate
SMILESCc1sc2nc(COC(=O)CNC(=O)c3c(Cl)cccc3Cl)[nH]c(=O)c2c1C
InChIInChI=1S/C18H15Cl2N3O4S/c1-8-9(2)28-18-14(8)17(26)22-12(23-18)7-27-13(24)6-21-16(25)15-10(19)4-3-5-11(15)20/h3-5H,6-7H2,1-2H3,(H,21,25)(H,22,23,26)
InChIKeyYVNDTFXQELVTFC-UHFFFAOYSA-N
MW440.31 g/mol
LogP3.38
Rot. Bonds5

About (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(2,6-dichlorobenzoyl)amino]acetate

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(2,6-dichlorobenzoyl)amino]acetate (PubChem CID 71305169) has the molecular formula C18H15Cl2N3O4S and a molecular weight of 440.31 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(2,6-dichlorobenzoyl)amino]acetate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(2,6-dichlorobenzoyl)amino]acetate
PubChem CID71305169
Molecular FormulaC18H15Cl2N3O4S
Molecular Weight440.31 g/mol
Exact Mass439.02
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(2,6-dichlorobenzoyl)amino]acetate
SMILESCc1sc2nc(COC(=O)CNC(=O)c3c(Cl)cccc3Cl)[nH]c(=O)c2c1C
InChIInChI=1S/C18H15Cl2N3O4S/c1-8-9(2)28-18-14(8)17(26)22-12(23-18)7-27-13(24)6-21-16(25)15-10(19)4-3-5-11(15)20/h3-5H,6-7H2,1-2H3,(H,21,25)(H,22,23,26)
InChIKeyYVNDTFXQELVTFC-UHFFFAOYSA-N
XLogP3.38
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.31
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
CID 18268596
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(4-propan-2-yloxybenzoyl)amino]acetate
CID 18276740
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-aminoacetate
CID 71305221
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-hydroxybenzoate
CID 2394285
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenyl)propanoate
CID 16571305
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate
CID 9381019
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate
CID 7956660
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
CID 9177304
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate
CID 16571497
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2126230
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-benzamidoacetate
CID 7649737
2-[(4-chlorophenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890246

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(2,6-dichlorobenzoyl)amino]acetate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(2,6-dichlorobenzoyl)amino]acetate (CID 71305169) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(2,6-dichlorobenzoyl)amino]acetate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(2,6-dichlorobenzoyl)amino]acetate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(2,6-dichlorobenzoyl)amino]acetate is Cc1sc2nc(COC(=O)CNC(=O)c3c(Cl)cccc3Cl)[nH]c(=O)c2c1C.
What is the InChIKey of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(2,6-dichlorobenzoyl)amino]acetate?
The InChIKey is YVNDTFXQELVTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O4S/c1-8-9(2)28-18-14(8)17(26)22-12(23-18)7-27-13(24)6-21-16(25)15-10(19)4-3-5-11(15)20/h3-5H,6-7H2,1-2H3,(H,21,25)(H,22,23,26).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(2,6-dichlorobenzoyl)amino]acetate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(2,6-dichlorobenzoyl)amino]acetate has a molecular weight of 440.31 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(2,6-dichlorobenzoyl)amino]acetate is sourced from PubChem (CID 71305169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).