ethyl 4,5-dimethyl-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

C18H23N3O4S2 — CID 135444879

IUPACethyl 4,5-dimethyl-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)n1
InChIInChI=1S/C18H23N3O4S2/c1-5-7-12-8-13(22)21-18(19-12)26-9-14(23)20-16-15(17(24)25-6-2)10(3)11(4)27-16/h8H,5-7,9H2,1-4H3,(H,20,23)(H,19,21,22)
InChIKeyYJCDSKKKMBYZIX-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.31
Rot. Bonds8

About ethyl 4,5-dimethyl-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 135444879) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID135444879
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC Nameethyl 4,5-dimethyl-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)n1
InChIInChI=1S/C18H23N3O4S2/c1-5-7-12-8-13(22)21-18(19-12)26-9-14(23)20-16-15(17(24)25-6-2)10(3)11(4)27-16/h8H,5-7,9H2,1-4H3,(H,20,23)(H,19,21,22)
InChIKeyYJCDSKKKMBYZIX-UHFFFAOYSA-N
XLogP3.31
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4,5-dimethyl-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

diethyl 3-methyl-5-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 135486505
ethyl 2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 135474967
ethyl 2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135451716
N-(3,5-dimethylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135408430
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-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3273887
N-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135408881
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-[6-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide
CID 135795858
ethyl 2-[[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 135429260
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
ethyl 2-[[2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 136685129
methyl 4-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135720178

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 135444879) is ethyl 4,5-dimethyl-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCCc1cc(=O)[nH]c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)n1.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is YJCDSKKKMBYZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c1-5-7-12-8-13(22)21-18(19-12)26-9-14(23)20-16-15(17(24)25-6-2)10(3)11(4)27-16/h8H,5-7,9H2,1-4H3,(H,20,23)(H,19,21,22).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 135444879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).