ethyl 2-[[2-(3-anilinopyrrolidin-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

C21H26N4O4S — CID 154858642

IUPACethyl 2-[[2-(3-anilinopyrrolidin-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCC(Nc3ccccc3)C2)sc(C(N)=O)c1C
InChIInChI=1S/C21H26N4O4S/c1-3-29-21(28)17-13(2)18(19(22)27)30-20(17)24-16(26)12-25-10-9-15(11-25)23-14-7-5-4-6-8-14/h4-8,15,23H,3,9-12H2,1-2H3,(H2,22,27)(H,24,26)
InChIKeyGTAGNEVILKJUCB-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.46
Rot. Bonds8

About ethyl 2-[[2-(3-anilinopyrrolidin-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

ethyl 2-[[2-(3-anilinopyrrolidin-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 154858642) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is ethyl 2-[[2-(3-anilinopyrrolidin-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-anilinopyrrolidin-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
PubChem CID154858642
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Nameethyl 2-[[2-(3-anilinopyrrolidin-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCC(Nc3ccccc3)C2)sc(C(N)=O)c1C
InChIInChI=1S/C21H26N4O4S/c1-3-29-21(28)17-13(2)18(19(22)27)30-20(17)24-16(26)12-25-10-9-15(11-25)23-14-7-5-4-6-8-14/h4-8,15,23H,3,9-12H2,1-2H3,(H2,22,27)(H,24,26)
InChIKeyGTAGNEVILKJUCB-UHFFFAOYSA-N
XLogP2.46
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-(3-anilinopyrrolidin-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 17379662
ethyl 5-carbamoyl-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 17376706
ethyl 5-carbamoyl-2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2461245
ethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17378557
ethyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 16554919
methyl 5-carbamoyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17375378
2-methoxyethyl 2-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 16618286
ethyl 3-methyl-4-(phenylcarbamoyl)-5-[(2-piperidin-1-ylacetyl)amino]thiophene-2-carboxylate
CID 21383079
methyl 5-carbamoyl-4-methyl-2-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 27519205
ethyl 5-carbamoyl-2-[[2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 22196672
ethyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 154859853
ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8896365

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-anilinopyrrolidin-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(3-anilinopyrrolidin-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 154858642) is ethyl 2-[[2-(3-anilinopyrrolidin-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(3-anilinopyrrolidin-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3-anilinopyrrolidin-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCC(Nc3ccccc3)C2)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 2-[[2-(3-anilinopyrrolidin-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The InChIKey is GTAGNEVILKJUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-3-29-21(28)17-13(2)18(19(22)27)30-20(17)24-16(26)12-25-10-9-15(11-25)23-14-7-5-4-6-8-14/h4-8,15,23H,3,9-12H2,1-2H3,(H2,22,27)(H,24,26).
What are the key properties of ethyl 2-[[2-(3-anilinopyrrolidin-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
ethyl 2-[[2-(3-anilinopyrrolidin-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-anilinopyrrolidin-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 154858642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).