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

C20H28N2O3S — CID 46602387

IUPACmethyl 2-[[2-[cyclopropyl(1-cyclopropylethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(C2CC2)C(C)C2CC2)sc2c1CCCC2
InChIInChI=1S/C20H28N2O3S/c1-12(13-7-8-13)22(14-9-10-14)11-17(23)21-19-18(20(24)25-2)15-5-3-4-6-16(15)26-19/h12-14H,3-11H2,1-2H3,(H,21,23)
InChIKeyLQLDSPASVVWZDB-UHFFFAOYSA-N
MW376.52 g/mol
LogP3.61
Rot. Bonds7

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

methyl 2-[[2-[cyclopropyl(1-cyclopropylethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 46602387) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is methyl 2-[[2-[cyclopropyl(1-cyclopropylethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[cyclopropyl(1-cyclopropylethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID46602387
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Namemethyl 2-[[2-[cyclopropyl(1-cyclopropylethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(C2CC2)C(C)C2CC2)sc2c1CCCC2
InChIInChI=1S/C20H28N2O3S/c1-12(13-7-8-13)22(14-9-10-14)11-17(23)21-19-18(20(24)25-2)15-5-3-4-6-16(15)26-19/h12-14H,3-11H2,1-2H3,(H,21,23)
InChIKeyLQLDSPASVVWZDB-UHFFFAOYSA-N
XLogP3.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200546
methyl 2-[[2-(diethylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 25021003
methyl 2-[(2-propan-2-yloxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 115609864
methyl 2-[[2-[bis(2-methoxyethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43031216
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-[[(2S)-2-chloropropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7063336
methyl 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 29092657
methyl 2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19591035
3-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897137
methyl 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 98311567

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[cyclopropyl(1-cyclopropylethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[cyclopropyl(1-cyclopropylethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 46602387) is methyl 2-[[2-[cyclopropyl(1-cyclopropylethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[cyclopropyl(1-cyclopropylethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[cyclopropyl(1-cyclopropylethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN(C2CC2)C(C)C2CC2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-[cyclopropyl(1-cyclopropylethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LQLDSPASVVWZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-12(13-7-8-13)22(14-9-10-14)11-17(23)21-19-18(20(24)25-2)15-5-3-4-6-16(15)26-19/h12-14H,3-11H2,1-2H3,(H,21,23).
What are the key properties of methyl 2-[[2-[cyclopropyl(1-cyclopropylethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[cyclopropyl(1-cyclopropylethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 376.52 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[cyclopropyl(1-cyclopropylethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 46602387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).