ethyl 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

C19H19N3O4S2 — CID 3217098

IUPACethyl 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C19H19N3O4S2/c1-4-26-18(25)12-6-5-7-13(8-12)20-14(23)9-27-19-21-16(24)15-10(2)11(3)28-17(15)22-19/h5-8H,4,9H2,1-3H3,(H,20,23)(H,21,22,24)
InChIKeyWBKGCSASNRXXLZ-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.51
Rot. Bonds6

About ethyl 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

ethyl 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 3217098) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID3217098
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Nameethyl 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C19H19N3O4S2/c1-4-26-18(25)12-6-5-7-13(8-12)20-14(23)9-27-19-21-16(24)15-10(2)11(3)28-17(15)22-19/h5-8H,4,9H2,1-3H3,(H,20,23)(H,21,22,24)
InChIKeyWBKGCSASNRXXLZ-UHFFFAOYSA-N
XLogP3.51
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

3-({[(4-Hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoic acid
CID 6324429
Ethyl 4-[[2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2155112
Methyl 3-({[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]acetyl}amino)benzoate
CID 135444481
3-Hydroxyamino-N-[3-(5-methyl-4-oxo-4H-thieno[2,3-d][1,3]oxazin-2-ylmethyl)-phenyl]-benzamide
CID 477479
Dimethyl 2-[(2-thiophen-2-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 821004
Methyl 3-({[(6-amino-4-oxo-1-phenyl-1,4-dihydro-2-pyrimidinyl)thio]acetyl}amino)benzoate
CID 1304866
Methyl 2-({[(4-hydroxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate
CID 1598875
Ethyl 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2105201
Diethyl 3-methyl-5-(2-((4-oxo-3-(p-tolyl)-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamido)thiophene-2,4-dicarboxylate
CID 2155204
Ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2174325
4-({[(3-Allyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoic acid
CID 2360544
Ethyl 5-acetyl-2-[[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2431073

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 3217098) is ethyl 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)[nH]2)c1.
What is the InChIKey of ethyl 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is WBKGCSASNRXXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-4-26-18(25)12-6-5-7-13(8-12)20-14(23)9-27-19-21-16(24)15-10(2)11(3)28-17(15)22-19/h5-8H,4,9H2,1-3H3,(H,20,23)(H,21,22,24).
What are the key properties of ethyl 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 417.51 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3217098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).