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

C18H17N3O4S — CID 135690636

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCc2nc3ccsc3c(=O)[nH]2)cc1C
InChIInChI=1S/C18H17N3O4S/c1-10-3-4-12(7-11(10)2)17(23)19-8-15(22)25-9-14-20-13-5-6-26-16(13)18(24)21-14/h3-7H,8-9H2,1-2H3,(H,19,23)(H,20,21,24)
InChIKeyHWYDMXATJABQKM-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.07
Rot. Bonds5

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

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3,4-dimethylbenzoyl)amino]acetate (PubChem CID 135690636) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3,4-dimethylbenzoyl)amino]acetate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3,4-dimethylbenzoyl)amino]acetate
PubChem CID135690636
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCc2nc3ccsc3c(=O)[nH]2)cc1C
InChIInChI=1S/C18H17N3O4S/c1-10-3-4-12(7-11(10)2)17(23)19-8-15(22)25-9-14-20-13-5-6-26-16(13)18(24)21-14/h3-7H,8-9H2,1-2H3,(H,19,23)(H,20,21,24)
InChIKeyHWYDMXATJABQKM-UHFFFAOYSA-N
XLogP2.07
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(furan-2-carbonylamino)acetate
CID 135690627
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate
CID 135690606
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(adamantane-1-carbonylamino)acetate
CID 135690605
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 135787520
(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 (2S)-2-benzamidopropanoate
CID 135596705
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 135787482
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 135729976
(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
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885532
N,4-dimethyl-3-nitro-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
CID 135900640

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3,4-dimethylbenzoyl)amino]acetate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3,4-dimethylbenzoyl)amino]acetate (CID 135690636) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3,4-dimethylbenzoyl)amino]acetate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3,4-dimethylbenzoyl)amino]acetate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3,4-dimethylbenzoyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OCc2nc3ccsc3c(=O)[nH]2)cc1C.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3,4-dimethylbenzoyl)amino]acetate?
The InChIKey is HWYDMXATJABQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-10-3-4-12(7-11(10)2)17(23)19-8-15(22)25-9-14-20-13-5-6-26-16(13)18(24)21-14/h3-7H,8-9H2,1-2H3,(H,19,23)(H,20,21,24).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3,4-dimethylbenzoyl)amino]acetate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3,4-dimethylbenzoyl)amino]acetate has a molecular weight of 371.42 g/mol, XLogP of 2.07, 5 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-[(3,4-dimethylbenzoyl)amino]acetate is sourced from PubChem (CID 135690636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).