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

C18H22N2O3S2 — CID 9123342

IUPACethyl (6R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2sc(C)nc2C)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C18H22N2O3S2/c1-5-23-18(22)14-12-7-6-9(2)8-13(12)25-17(14)20-16(21)15-10(3)19-11(4)24-15/h9H,5-8H2,1-4H3,(H,20,21)/t9-/m1/s1
InChIKeyMLBUFVUICFHIDE-SECBINFHSA-N
MW378.52 g/mol
LogP4.38
Rot. Bonds4

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

ethyl (6R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 9123342) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is ethyl (6R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID9123342
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Nameethyl (6R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2sc(C)nc2C)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C18H22N2O3S2/c1-5-23-18(22)14-12-7-6-9(2)8-13(12)25-17(14)20-16(21)15-10(3)19-11(4)24-15/h9H,5-8H2,1-4H3,(H,20,21)/t9-/m1/s1
InChIKeyMLBUFVUICFHIDE-SECBINFHSA-N
XLogP4.38
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl 2-[(3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23970096
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl (6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219271
ethyl (6R)-6-methyl-2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2163947
ethyl 2-(cyclopentanecarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4232836
ethyl 2-[(2,6-dichlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3336549
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2787372
ethyl (6S)-6-methyl-2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 728119
ethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8729490
2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 1205487
ethyl 2-(3-chloropropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5181425

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 9123342) is ethyl (6R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2sc(C)nc2C)sc2c1CC[C@@H](C)C2.
What is the InChIKey of ethyl (6R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MLBUFVUICFHIDE-SECBINFHSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-5-23-18(22)14-12-7-6-9(2)8-13(12)25-17(14)20-16(21)15-10(3)19-11(4)24-15/h9H,5-8H2,1-4H3,(H,20,21)/t9-/m1/s1.
What are the key properties of ethyl (6R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 378.52 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 9123342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).