ethyl 2-[[2-[2-(dimethylamino)ethylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H31N3O3S — CID 3889937

IUPACethyl 2-[[2-[2-(dimethylamino)ethylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(NCCN(C)C)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C23H31N3O3S/c1-4-29-23(28)19-17-12-8-9-13-18(17)30-22(19)25-21(27)20(24-14-15-26(2)3)16-10-6-5-7-11-16/h5-7,10-11,20,24H,4,8-9,12-15H2,1-3H3,(H,25,27)
InChIKeyDJFIQLKIRFLHOF-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.63
Rot. Bonds9

About ethyl 2-[[2-[2-(dimethylamino)ethylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[2-(dimethylamino)ethylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3889937) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(dimethylamino)ethylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(dimethylamino)ethylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3889937
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Nameethyl 2-[[2-[2-(dimethylamino)ethylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(NCCN(C)C)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C23H31N3O3S/c1-4-29-23(28)19-17-12-8-9-13-18(17)30-22(19)25-21(27)20(24-14-15-26(2)3)16-10-6-5-7-11-16/h5-7,10-11,20,24H,4,8-9,12-15H2,1-3H3,(H,25,27)
InChIKeyDJFIQLKIRFLHOF-UHFFFAOYSA-N
XLogP3.63
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[2-(dimethylamino)ethylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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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-(((phenylamino)thioxomethyl)amino)-, ethyl ester
CID 988666
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(2-morpholinoacetamido)-, ethyl ester
CID 44008
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
Ethyl 2-[(4-morpholinylacetyl)amino]-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1208310
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((4-chlorobenzoyl)amino)-, ethyl ester
CID 984969
Thiophene-3-carboxylic acid, 2-(((ethylamino)thioxomethyl)amino)-4-phenyl-, ethyl ester
CID 2375612
2-Acetylamino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester
CID 98682
Ethyl 2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 391237
diethyl 2-[(phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CID 1047282

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(dimethylamino)ethylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(dimethylamino)ethylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3889937) is ethyl 2-[[2-[2-(dimethylamino)ethylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(dimethylamino)ethylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(dimethylamino)ethylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(NCCN(C)C)c2ccccc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[2-(dimethylamino)ethylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DJFIQLKIRFLHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-4-29-23(28)19-17-12-8-9-13-18(17)30-22(19)25-21(27)20(24-14-15-26(2)3)16-10-6-5-7-11-16/h5-7,10-11,20,24H,4,8-9,12-15H2,1-3H3,(H,25,27).
What are the key properties of ethyl 2-[[2-[2-(dimethylamino)ethylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[2-(dimethylamino)ethylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 429.59 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(dimethylamino)ethylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3889937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).