methyl 2-[[2-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H29N3O5S — CID 4795772

IUPACmethyl 2-[[2-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2
InChIInChI=1S/C23H29N3O5S/c1-4-26(13-19(27)24-15-9-11-16(30-2)12-10-15)14-20(28)25-22-21(23(29)31-3)17-7-5-6-8-18(17)32-22/h9-12H,4-8,13-14H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyZWDDMFPJNOABTM-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.32
Rot. Bonds9

About methyl 2-[[2-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4795772) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is methyl 2-[[2-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4795772
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Namemethyl 2-[[2-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2
InChIInChI=1S/C23H29N3O5S/c1-4-26(13-19(27)24-15-9-11-16(30-2)12-10-15)14-20(28)25-22-21(23(29)31-3)17-7-5-6-8-18(17)32-22/h9-12H,4-8,13-14H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyZWDDMFPJNOABTM-UHFFFAOYSA-N
XLogP3.32
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4795772) is methyl 2-[[2-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2.
What is the InChIKey of methyl 2-[[2-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZWDDMFPJNOABTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-4-26(13-19(27)24-15-9-11-16(30-2)12-10-15)14-20(28)25-22-21(23(29)31-3)17-7-5-6-8-18(17)32-22/h9-12H,4-8,13-14H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of methyl 2-[[2-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4795772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).