ethyl 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate

C17H20N2O3S2 — CID 4877095

IUPACethyl 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc3c(s2)CCC(C)C3)nc1C
InChIInChI=1S/C17H20N2O3S2/c1-4-22-16(21)14-10(3)18-17(24-14)19-15(20)13-8-11-7-9(2)5-6-12(11)23-13/h8-9H,4-7H2,1-3H3,(H,18,19,20)
InChIKeyUXLGMFOQRQCWAU-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.07
Rot. Bonds4

About ethyl 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 4877095) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID4877095
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Nameethyl 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc3c(s2)CCC(C)C3)nc1C
InChIInChI=1S/C17H20N2O3S2/c1-4-22-16(21)14-10(3)18-17(24-14)19-15(20)13-8-11-7-9(2)5-6-12(11)23-13/h8-9H,4-7H2,1-3H3,(H,18,19,20)
InChIKeyUXLGMFOQRQCWAU-UHFFFAOYSA-N
XLogP4.07
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

Ethyl 4-methyl-2-[(3-phenylpropanoyl)amino]-1,3-thiazole-5-carboxylate
CID 2072961
Ethyl 2-{[(4-fluorophenyl)acetyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 3921576
Ethyl 2-{[(benzoylamino)carbothioyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 782862
Ethyl 4-methyl-2-[(2-thienylcarbonyl)amino]-1,3-thiazole-5-carboxylate
CID 696042
4-Methyl-2-[3-(4-methyl-benzoyl)-thioureido]-thiazole-5-carboxylic acid methyl ester
CID 739040
Methyl 4-methyl-2-({[(2-methylbenzoyl)amino]carbonothioyl}amino)-1,3-thiazole-5-carboxylate
CID 801958
Methyl 4-methyl-2-({[(3-methylbenzoyl)amino]carbothioyl}amino)-1,3-thiazole-5-carboxylate
CID 1227624
2-[[(5-Ethyl-2-thiophenyl)-oxomethyl]amino]-4-methyl-5-thiazolecarboxylic acid ethyl ester
CID 1244006
Ethyl {2-[(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)amino]-1,3-thiazol-4-yl}acetate
CID 1244048
Methyl 4-methyl-2-[(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)amino]-1,3-thiazole-5-carboxylate
CID 1245230
Ethyl {2-[(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)amino]-1,3-thiazol-4-yl}acetate
CID 1246519
Methyl 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)-1,3-thiazole-5-carboxylate
CID 1246947

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate (CID 4877095) is ethyl 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2cc3c(s2)CCC(C)C3)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is UXLGMFOQRQCWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-4-22-16(21)14-10(3)18-17(24-14)19-15(20)13-8-11-7-9(2)5-6-12(11)23-13/h8-9H,4-7H2,1-3H3,(H,18,19,20).
What are the key properties of ethyl 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4877095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).