methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H23NO5S — CID 2932345

IUPACmethyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC1CCc2c(sc(NC(=O)C=Cc3ccc4c(c3)OCO4)c2C(=O)OC)C1
InChIInChI=1S/C22H23NO5S/c1-3-13-4-7-15-18(11-13)29-21(20(15)22(25)26-2)23-19(24)9-6-14-5-8-16-17(10-14)28-12-27-16/h5-6,8-10,13H,3-4,7,11-12H2,1-2H3,(H,23,24)
InChIKeyGXHXZLQWJCIONP-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.43
Rot. Bonds5

About methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2932345) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2932345
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Namemethyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC1CCc2c(sc(NC(=O)C=Cc3ccc4c(c3)OCO4)c2C(=O)OC)C1
InChIInChI=1S/C22H23NO5S/c1-3-13-4-7-15-18(11-13)29-21(20(15)22(25)26-2)23-19(24)9-6-14-5-8-16-17(10-14)28-12-27-16/h5-6,8-10,13H,3-4,7,11-12H2,1-2H3,(H,23,24)
InChIKeyGXHXZLQWJCIONP-UHFFFAOYSA-N
XLogP4.43
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
methyl 6-ethyl-2-[3-(4-methylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5096996
ethyl (6S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40538565
ethyl (6R)-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40538564
methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3597371
(6R)-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1220520
methyl 6-ethyl-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3635714
2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5097970
ethyl 2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18863195
6-ethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4182990
(E)-3-(1,3-benzodioxol-5-yl)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide
CID 1022777
3-(1,3-benzodioxol-5-yl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 3912512

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2932345) is methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC1CCc2c(sc(NC(=O)C=Cc3ccc4c(c3)OCO4)c2C(=O)OC)C1.
What is the InChIKey of methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GXHXZLQWJCIONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-3-13-4-7-15-18(11-13)29-21(20(15)22(25)26-2)23-19(24)9-6-14-5-8-16-17(10-14)28-12-27-16/h5-6,8-10,13H,3-4,7,11-12H2,1-2H3,(H,23,24).
What are the key properties of methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2932345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).