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

C22H23NO5S — CID 40538565

IUPACethyl (6S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc3c(c2)OCO3)sc2c1CC[C@H](C)C2
InChIInChI=1S/C22H23NO5S/c1-3-26-22(25)20-15-7-4-13(2)10-18(15)29-21(20)23-19(24)9-6-14-5-8-16-17(11-14)28-12-27-16/h5-6,8-9,11,13H,3-4,7,10,12H2,1-2H3,(H,23,24)/b9-6+/t13-/m0/s1
InChIKeyWZASKZSMJUCKBE-PPGNKHEKSA-N
MW413.50 g/mol
LogP4.43
Rot. Bonds5

About 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

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 (PubChem CID 40538565) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (6S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID40538565
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Nameethyl (6S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc3c(c2)OCO3)sc2c1CC[C@H](C)C2
InChIInChI=1S/C22H23NO5S/c1-3-26-22(25)20-15-7-4-13(2)10-18(15)29-21(20)23-19(24)9-6-14-5-8-16-17(11-14)28-12-27-16/h5-6,8-9,11,13H,3-4,7,10,12H2,1-2H3,(H,23,24)/b9-6+/t13-/m0/s1
InChIKeyWZASKZSMJUCKBE-PPGNKHEKSA-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

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-[[(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 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2932345
ethyl 2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5046303
ethyl (6S)-2-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7636648
ethyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 1022762
ethyl (6S)-6-methyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40513673
(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
propyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3264575
ethyl (6S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1102074
methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3597371
ethyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6158888

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(NC(=O)/C=C/c2ccc3c(c2)OCO3)sc2c1CC[C@H](C)C2.
What is the InChIKey of 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?
The InChIKey is WZASKZSMJUCKBE-PPGNKHEKSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-3-26-22(25)20-15-7-4-13(2)10-18(15)29-21(20)23-19(24)9-6-14-5-8-16-17(11-14)28-12-27-16/h5-6,8-9,11,13H,3-4,7,10,12H2,1-2H3,(H,23,24)/b9-6+/t13-/m0/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 40538565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).