ethyl 2-[3-(4-ethylpiperazin-1-yl)propanoylamino]-5-phenylthiophene-3-carboxylate

C22H29N3O3S — CID 1039300

IUPACethyl 2-[3-(4-ethylpiperazin-1-yl)propanoylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CCN1CCN(CC)CC1
InChIInChI=1S/C22H29N3O3S/c1-3-24-12-14-25(15-13-24)11-10-20(26)23-21-18(22(27)28-4-2)16-19(29-21)17-8-6-5-7-9-17/h5-9,16H,3-4,10-15H2,1-2H3,(H,23,26)
InChIKeySRXCROIPXRQBJG-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.56
Rot. Bonds8

About ethyl 2-[3-(4-ethylpiperazin-1-yl)propanoylamino]-5-phenylthiophene-3-carboxylate

ethyl 2-[3-(4-ethylpiperazin-1-yl)propanoylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 1039300) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is ethyl 2-[3-(4-ethylpiperazin-1-yl)propanoylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-ethylpiperazin-1-yl)propanoylamino]-5-phenylthiophene-3-carboxylate
PubChem CID1039300
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Nameethyl 2-[3-(4-ethylpiperazin-1-yl)propanoylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CCN1CCN(CC)CC1
InChIInChI=1S/C22H29N3O3S/c1-3-24-12-14-25(15-13-24)11-10-20(26)23-21-18(22(27)28-4-2)16-19(29-21)17-8-6-5-7-9-17/h5-9,16H,3-4,10-15H2,1-2H3,(H,23,26)
InChIKeySRXCROIPXRQBJG-UHFFFAOYSA-N
XLogP3.56
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(2-morpholinoacetamido)-, ethyl ester
CID 44008
2-(2,2-Dimethyl-propionylamino)-5-phenyl-thiophene-3-carboxylic acid
CID 762466
2-(2-Thiophen-2-yl-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 653152
Ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 722860
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
Thiophene-3-carboxylic acid, 2-(((ethylamino)thioxomethyl)amino)-4-phenyl-, ethyl ester
CID 2375612
Ethyl 2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 391237
Methyl 2-(3-phenylpropanamido)thiophene-3-carboxylate
CID 3332875
Ethyl 5'-(acetylamino)-2,3'-bithiophene-4'-carboxylate
CID 759955
4-{[4-(4-Isopropylphenyl)-3-(methoxycarbonyl)-5-methyl-2-thienyl]amino}-4-oxo-2-butenoic acid
CID 1002798
4-{[4-(3,4-Dimethylphenyl)-3-(ethoxycarbonyl)-5-methyl-2-thienyl]amino}-4-oxo-2-butenoic acid
CID 1002810

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-ethylpiperazin-1-yl)propanoylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(4-ethylpiperazin-1-yl)propanoylamino]-5-phenylthiophene-3-carboxylate (CID 1039300) is ethyl 2-[3-(4-ethylpiperazin-1-yl)propanoylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-ethylpiperazin-1-yl)propanoylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-ethylpiperazin-1-yl)propanoylamino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CCN1CCN(CC)CC1.
What is the InChIKey of ethyl 2-[3-(4-ethylpiperazin-1-yl)propanoylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is SRXCROIPXRQBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-3-24-12-14-25(15-13-24)11-10-20(26)23-21-18(22(27)28-4-2)16-19(29-21)17-8-6-5-7-9-17/h5-9,16H,3-4,10-15H2,1-2H3,(H,23,26).
What are the key properties of ethyl 2-[3-(4-ethylpiperazin-1-yl)propanoylamino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[3-(4-ethylpiperazin-1-yl)propanoylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 415.56 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-ethylpiperazin-1-yl)propanoylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 1039300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).