ethyl 5-(dimethylcarbamoyl)-2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-methylthiophene-3-carboxylate

C19H30N3O5S+ — CID 8898907

IUPACethyl 5-(dimethylcarbamoyl)-2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2C[C@@H](C)O[C@@H](C)C2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C19H29N3O5S/c1-7-26-19(25)15-13(4)16(18(24)21(5)6)28-17(15)20-14(23)10-22-8-11(2)27-12(3)9-22/h11-12H,7-10H2,1-6H3,(H,20,23)/p+1/t11-,12+
InChIKeyRJGYSSAQSXPUFI-TXEJJXNPSA-O
MW412.53 g/mol
LogP0.57
Rot. Bonds6

About ethyl 5-(dimethylcarbamoyl)-2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-(dimethylcarbamoyl)-2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 8898907) has the molecular formula C19H30N3O5S+ and a molecular weight of 412.53 g/mol. Its IUPAC name is ethyl 5-(dimethylcarbamoyl)-2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(dimethylcarbamoyl)-2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID8898907
Molecular FormulaC19H30N3O5S+
Molecular Weight412.53 g/mol
Exact Mass412.19
IUPAC Nameethyl 5-(dimethylcarbamoyl)-2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2C[C@@H](C)O[C@@H](C)C2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C19H29N3O5S/c1-7-26-19(25)15-13(4)16(18(24)21(5)6)28-17(15)20-14(23)10-22-8-11(2)27-12(3)9-22/h11-12H,7-10H2,1-6H3,(H,20,23)/p+1/t11-,12+
InChIKeyRJGYSSAQSXPUFI-TXEJJXNPSA-O
XLogP0.57
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(dimethylcarbamoyl)-2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 8895671
ethyl 5-(dimethylcarbamoyl)-2-[[4-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 5143266
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 8962097
ethyl 2-(3-chloropropanoylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3354966
ethyl 5-acetyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 8904734
diethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 2682032
ethyl 2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5102313
ethyl 5-(dimethylcarbamoyl)-2-(heptanoylamino)-4-methylthiophene-3-carboxylate
CID 5191754
ethyl 5-chloro-2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7897380
ethyl 5-chloro-2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 4076650
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 8895672
ethyl 2-[[2-(azocan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5110466

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(dimethylcarbamoyl)-2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-(dimethylcarbamoyl)-2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 8898907) is ethyl 5-(dimethylcarbamoyl)-2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(dimethylcarbamoyl)-2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(dimethylcarbamoyl)-2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C[NH+]2C[C@@H](C)O[C@@H](C)C2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of ethyl 5-(dimethylcarbamoyl)-2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is RJGYSSAQSXPUFI-TXEJJXNPSA-O. The full InChI is InChI=1S/C19H29N3O5S/c1-7-26-19(25)15-13(4)16(18(24)21(5)6)28-17(15)20-14(23)10-22-8-11(2)27-12(3)9-22/h11-12H,7-10H2,1-6H3,(H,20,23)/p+1/t11-,12+.
What are the key properties of ethyl 5-(dimethylcarbamoyl)-2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-(dimethylcarbamoyl)-2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dimethylcarbamoyl)-2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 8898907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).