2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C19H18N3O6S3- — CID 2147276

IUPAC2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3sc(C(=O)[O-])c(C)c3c(=O)[nH]2)sc(C)c1C
InChIInChI=1S/C19H19N3O6S3/c1-5-28-18(27)12-7(2)9(4)30-16(12)20-10(23)6-29-19-21-14(24)11-8(3)13(17(25)26)31-15(11)22-19/h5-6H2,1-4H3,(H,20,23)(H,25,26)(H,21,22,24)/p-1
InChIKeyZLLXJYWNLYZIJS-UHFFFAOYSA-M
MW480.57 g/mol
LogP2.24
Rot. Bonds7

About 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2147276) has the molecular formula C19H18N3O6S3- and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2147276
Molecular FormulaC19H18N3O6S3-
Molecular Weight480.57 g/mol
Exact Mass480.04
IUPAC Name2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3sc(C(=O)[O-])c(C)c3c(=O)[nH]2)sc(C)c1C
InChIInChI=1S/C19H19N3O6S3/c1-5-28-18(27)12-7(2)9(4)30-16(12)20-10(23)6-29-19-21-14(24)11-8(3)13(17(25)26)31-15(11)22-19/h5-6H2,1-4H3,(H,20,23)(H,25,26)(H,21,22,24)/p-1
InChIKeyZLLXJYWNLYZIJS-UHFFFAOYSA-M
XLogP2.24
TPSA141.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 4,5-dimethyl-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 135444879
ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3273887
diethyl 3-methyl-5-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 135486505
diethyl 5-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 136637697
ethyl 3,4-dimethyl-5-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 135470151
ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7546117
ethyl 5-ethyl-4-methyl-2-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 135534196
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide
CID 698667
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19644267
N-(2-bromophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 1460287
diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2792344
2-(3-ethoxy-3-oxopropyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 16637351

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 2147276) is 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc3sc(C(=O)[O-])c(C)c3c(=O)[nH]2)sc(C)c1C.
What is the InChIKey of 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZLLXJYWNLYZIJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19N3O6S3/c1-5-28-18(27)12-7(2)9(4)30-16(12)20-10(23)6-29-19-21-14(24)11-8(3)13(17(25)26)31-15(11)22-19/h5-6H2,1-4H3,(H,20,23)(H,25,26)(H,21,22,24)/p-1.
What are the key properties of 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2147276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).