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

C21H25N3O5S — CID 55412524

IUPACmethyl 2-[[2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(C)C(C)c2cccc([N+](=O)[O-])c2)sc2c1CCCC2
InChIInChI=1S/C21H25N3O5S/c1-13(14-7-6-8-15(11-14)24(27)28)23(2)12-18(25)22-20-19(21(26)29-3)16-9-4-5-10-17(16)30-20/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,22,25)
InChIKeyNYENLPJIFXOAHW-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.95
Rot. Bonds7

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

methyl 2-[[2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 55412524) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is methyl 2-[[2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID55412524
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Namemethyl 2-[[2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(C)C(C)c2cccc([N+](=O)[O-])c2)sc2c1CCCC2
InChIInChI=1S/C21H25N3O5S/c1-13(14-7-6-8-15(11-14)24(27)28)23(2)12-18(25)22-20-19(21(26)29-3)16-9-4-5-10-17(16)30-20/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,22,25)
InChIKeyNYENLPJIFXOAHW-UHFFFAOYSA-N
XLogP3.95
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

methyl 2-[[2-(4-nitrophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1008703
methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 997654
methyl 2-[(3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4628661
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1107587
methyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1107588
methyl 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126128414
methyl 2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200546
methyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate
CID 27120016
methyl 2-(3,3-diphenylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4088152
methyl 2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18910724
propyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4608397
1-O-methyl 3-O-[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 16958719

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 55412524) is methyl 2-[[2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN(C)C(C)c2cccc([N+](=O)[O-])c2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NYENLPJIFXOAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-13(14-7-6-8-15(11-14)24(27)28)23(2)12-18(25)22-20-19(21(26)29-3)16-9-4-5-10-17(16)30-20/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,22,25).
What are the key properties of methyl 2-[[2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 55412524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).