ethyl 4-ethyl-5-methyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]thiophene-3-carboxylate

C18H18N4O3S2 — CID 55883672

IUPACethyl 4-ethyl-5-methyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2csc(-c3ncccn3)n2)sc(C)c1CC
InChIInChI=1S/C18H18N4O3S2/c1-4-11-10(3)27-16(13(11)18(24)25-5-2)22-15(23)12-9-26-17(21-12)14-19-7-6-8-20-14/h6-9H,4-5H2,1-3H3,(H,22,23)
InChIKeyFNIOSZRSLBWFQI-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.96
Rot. Bonds6

About ethyl 4-ethyl-5-methyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]thiophene-3-carboxylate

ethyl 4-ethyl-5-methyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 55883672) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is ethyl 4-ethyl-5-methyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-5-methyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]thiophene-3-carboxylate
PubChem CID55883672
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Nameethyl 4-ethyl-5-methyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2csc(-c3ncccn3)n2)sc(C)c1CC
InChIInChI=1S/C18H18N4O3S2/c1-4-11-10(3)27-16(13(11)18(24)25-5-2)22-15(23)12-9-26-17(21-12)14-19-7-6-8-20-14/h6-9H,4-5H2,1-3H3,(H,22,23)
InChIKeyFNIOSZRSLBWFQI-UHFFFAOYSA-N
XLogP3.96
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-ethyl-5-methyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]thiophene-3-carboxylate with MolForge

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Related Compounds

[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7477324
ethyl 2-[(6-chloropyridine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 52895368
ethyl 2-[(2,6-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 3442189
ethyl 4,5-dimethyl-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 17475562
ethyl 2-(2-chloropropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 43132157
ethyl 2-[(1-benzyltriazole-4-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 55515823
ethyl 4-ethyl-5-methyl-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate
CID 4220295
N-[2-(ethoxymethyl)phenyl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
CID 86821917
ethyl 2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 112763429
methyl 4-ethyl-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
CID 807614
ethyl 2-(3-aminopropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119264652
ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 60651187

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-5-methyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-5-methyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]thiophene-3-carboxylate (CID 55883672) is ethyl 4-ethyl-5-methyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-5-methyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-5-methyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2csc(-c3ncccn3)n2)sc(C)c1CC.
What is the InChIKey of ethyl 4-ethyl-5-methyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is FNIOSZRSLBWFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-4-11-10(3)27-16(13(11)18(24)25-5-2)22-15(23)12-9-26-17(21-12)14-19-7-6-8-20-14/h6-9H,4-5H2,1-3H3,(H,22,23).
What are the key properties of ethyl 4-ethyl-5-methyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]thiophene-3-carboxylate?
ethyl 4-ethyl-5-methyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-5-methyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 55883672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).