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

C21H23N3O5S — CID 18276740

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(4-propan-2-yloxybenzoyl)amino]acetate
SMILESCc1sc2nc(COC(=O)CNC(=O)c3ccc(OC(C)C)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H23N3O5S/c1-11(2)29-15-7-5-14(6-8-15)19(26)22-9-17(25)28-10-16-23-20(27)18-12(3)13(4)30-21(18)24-16/h5-8,11H,9-10H2,1-4H3,(H,22,26)(H,23,24,27)
InChIKeyCWJRYGGKVAYTBC-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.86
Rot. Bonds7

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

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(4-propan-2-yloxybenzoyl)amino]acetate (PubChem CID 18276740) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(4-propan-2-yloxybenzoyl)amino]acetate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(4-propan-2-yloxybenzoyl)amino]acetate
PubChem CID18276740
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(4-propan-2-yloxybenzoyl)amino]acetate
SMILESCc1sc2nc(COC(=O)CNC(=O)c3ccc(OC(C)C)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H23N3O5S/c1-11(2)29-15-7-5-14(6-8-15)19(26)22-9-17(25)28-10-16-23-20(27)18-12(3)13(4)30-21(18)24-16/h5-8,11H,9-10H2,1-4H3,(H,22,26)(H,23,24,27)
InChIKeyCWJRYGGKVAYTBC-UHFFFAOYSA-N
XLogP2.86
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[(2,6-dichlorobenzoyl)amino]acetate
CID 71305169
(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
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-benzamidoacetate
CID 7649737
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 16571328
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(4-ethoxybenzoyl)amino]acetate
CID 2120541
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate
CID 16571497
pyridin-2-ylmethyl 2-[(4-propan-2-yloxybenzoyl)amino]acetate
CID 43053311
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-methoxy-4-methylbenzoate
CID 9474692
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate
CID 7956660
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate
CID 6223832

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(4-propan-2-yloxybenzoyl)amino]acetate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(4-propan-2-yloxybenzoyl)amino]acetate (CID 18276740) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(4-propan-2-yloxybenzoyl)amino]acetate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(4-propan-2-yloxybenzoyl)amino]acetate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(4-propan-2-yloxybenzoyl)amino]acetate is Cc1sc2nc(COC(=O)CNC(=O)c3ccc(OC(C)C)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(4-propan-2-yloxybenzoyl)amino]acetate?
The InChIKey is CWJRYGGKVAYTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-11(2)29-15-7-5-14(6-8-15)19(26)22-9-17(25)28-10-16-23-20(27)18-12(3)13(4)30-21(18)24-16/h5-8,11H,9-10H2,1-4H3,(H,22,26)(H,23,24,27).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(4-propan-2-yloxybenzoyl)amino]acetate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(4-propan-2-yloxybenzoyl)amino]acetate has a molecular weight of 429.50 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(4-propan-2-yloxybenzoyl)amino]acetate is sourced from PubChem (CID 18276740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).