methyl (6S)-6-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H20N2O5S — CID 1183624

IUPACmethyl (6S)-6-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C20H20N2O5S/c1-12-6-8-15-16(10-12)28-19(18(15)20(24)27-2)21-17(23)9-7-13-4-3-5-14(11-13)22(25)26/h3-5,7,9,11-12H,6,8,10H2,1-2H3,(H,21,23)/b9-7+/t12-/m0/s1
InChIKeyHBKOIIWGNYOZEO-CRALRDPISA-N
MW400.46 g/mol
LogP4.22
Rot. Bonds5

About methyl (6S)-6-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6S)-6-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1183624) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is methyl (6S)-6-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1183624
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Namemethyl (6S)-6-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C20H20N2O5S/c1-12-6-8-15-16(10-12)28-19(18(15)20(24)27-2)21-17(23)9-7-13-4-3-5-14(11-13)22(25)26/h3-5,7,9,11-12H,6,8,10H2,1-2H3,(H,21,23)/b9-7+/t12-/m0/s1
InChIKeyHBKOIIWGNYOZEO-CRALRDPISA-N
XLogP4.22
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (6S)-6-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7025958
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
dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41017926
methyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3408187
methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6009219
propan-2-yl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6047757
2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6140292
4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoate
CID 4051680
(E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 7092285
methyl 2-[3-(4-butoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4621282
methyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 7673149

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6S)-6-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1183624) is methyl (6S)-6-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6S)-6-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6S)-6-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2c1CC[C@H](C)C2.
What is the InChIKey of methyl (6S)-6-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HBKOIIWGNYOZEO-CRALRDPISA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-12-6-8-15-16(10-12)28-19(18(15)20(24)27-2)21-17(23)9-7-13-4-3-5-14(11-13)22(25)26/h3-5,7,9,11-12H,6,8,10H2,1-2H3,(H,21,23)/b9-7+/t12-/m0/s1.
What are the key properties of methyl (6S)-6-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6S)-6-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1183624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).