methyl 2-[[2-[bis(2-methoxyethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H28N2O5S — CID 43031216

IUPACmethyl 2-[[2-[bis(2-methoxyethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOCCN(CCOC)CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2
InChIInChI=1S/C18H28N2O5S/c1-23-10-8-20(9-11-24-2)12-15(21)19-17-16(18(22)25-3)13-6-4-5-7-14(13)26-17/h4-12H2,1-3H3,(H,19,21)
InChIKeyJHCGGQCVVMPTSF-UHFFFAOYSA-N
MW384.50 g/mol
LogP1.95
Rot. Bonds10

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

methyl 2-[[2-[bis(2-methoxyethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 43031216) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is methyl 2-[[2-[bis(2-methoxyethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[bis(2-methoxyethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID43031216
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Namemethyl 2-[[2-[bis(2-methoxyethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOCCN(CCOC)CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2
InChIInChI=1S/C18H28N2O5S/c1-23-10-8-20(9-11-24-2)12-15(21)19-17-16(18(22)25-3)13-6-4-5-7-14(13)26-17/h4-12H2,1-3H3,(H,19,21)
InChIKeyJHCGGQCVVMPTSF-UHFFFAOYSA-N
XLogP1.95
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[bis(2-methoxyethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-(diethylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 25021003
methyl 2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200546
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
methyl 2-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869
methyl 2-[[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4090137
methyl 2-[[2-[cyclopropyl(1-cyclopropylethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46602387
3-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl-methylamino]propanoic acid
CID 122087710
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[[2-(dimethylamino)-2-oxoethyl]-(2-methoxyethyl)amino]propanamide
CID 78899203
N-(2-methoxyethyl)-2-[[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8914370
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17265547
methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197541
methyl 2-(tetradecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 54789653

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[bis(2-methoxyethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[bis(2-methoxyethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 43031216) is methyl 2-[[2-[bis(2-methoxyethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[bis(2-methoxyethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[bis(2-methoxyethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COCCN(CCOC)CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2.
What is the InChIKey of methyl 2-[[2-[bis(2-methoxyethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JHCGGQCVVMPTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-23-10-8-20(9-11-24-2)12-15(21)19-17-16(18(22)25-3)13-6-4-5-7-14(13)26-17/h4-12H2,1-3H3,(H,19,21).
What are the key properties of methyl 2-[[2-[bis(2-methoxyethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[bis(2-methoxyethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 1.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[bis(2-methoxyethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 43031216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).