ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

C19H30N3O4S+ — CID 8895671

IUPACethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2CCCCCC2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C19H29N3O4S/c1-5-26-19(25)15-13(2)16(18(24)21(3)4)27-17(15)20-14(23)12-22-10-8-6-7-9-11-22/h5-12H2,1-4H3,(H,20,23)/p+1
InChIKeyKZBXAJZJWQDKNO-UHFFFAOYSA-O
MW396.53 g/mol
LogP1.33
Rot. Bonds6

About ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 8895671) has the molecular formula C19H30N3O4S+ and a molecular weight of 396.53 g/mol. Its IUPAC name is ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID8895671
Molecular FormulaC19H30N3O4S+
Molecular Weight396.53 g/mol
Exact Mass396.20
IUPAC Nameethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2CCCCCC2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C19H29N3O4S/c1-5-26-19(25)15-13(2)16(18(24)21(3)4)27-17(15)20-14(23)12-22-10-8-6-7-9-11-22/h5-12H2,1-4H3,(H,20,23)/p+1
InChIKeyKZBXAJZJWQDKNO-UHFFFAOYSA-O
XLogP1.33
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-(dimethylcarbamoyl)-2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 8898907
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 8962097
ethyl 5-(dimethylcarbamoyl)-2-[[4-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 5143266
ethyl 2-[[2-(azocan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5110466
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 8895672
ethyl 2-(3-chloropropanoylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3354966
diethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 2682032
ethyl 5-(dimethylcarbamoyl)-2-(heptanoylamino)-4-methylthiophene-3-carboxylate
CID 5191754
ethyl 5-acetyl-4-methyl-2-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 2118603
ethyl 5-acetyl-2-[[2-[(3R)-3-hydroxypiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2459240
ethyl 4-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654282
ethyl 5-(dimethylcarbamoyl)-2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2429200

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 8895671) is ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C[NH+]2CCCCCC2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is KZBXAJZJWQDKNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29N3O4S/c1-5-26-19(25)15-13(2)16(18(24)21(3)4)27-17(15)20-14(23)12-22-10-8-6-7-9-11-22/h5-12H2,1-4H3,(H,20,23)/p+1.
What are the key properties of ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 396.53 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 8895671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).