dimethyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

C22H23NO6S — CID 19207582

IUPACdimethyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCCOc1ccccc1/C=C/C(=O)Nc1sc2c(c1C(=O)OC)C(C(=O)OC)CC2
InChIInChI=1S/C22H23NO6S/c1-4-29-15-8-6-5-7-13(15)9-12-17(24)23-20-19(22(26)28-3)18-14(21(25)27-2)10-11-16(18)30-20/h5-9,12,14H,4,10-11H2,1-3H3,(H,23,24)/b12-9+
InChIKeyUYJFSFOPOVIRAD-FMIVXFBMSA-N
MW429.49 g/mol
LogP3.79
Rot. Bonds7

About dimethyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

dimethyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (PubChem CID 19207582) has the molecular formula C22H23NO6S and a molecular weight of 429.49 g/mol. Its IUPAC name is dimethyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
PubChem CID19207582
Molecular FormulaC22H23NO6S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Namedimethyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCCOc1ccccc1/C=C/C(=O)Nc1sc2c(c1C(=O)OC)C(C(=O)OC)CC2
InChIInChI=1S/C22H23NO6S/c1-4-29-15-8-6-5-7-13(15)9-12-17(24)23-20-19(22(26)28-3)18-14(21(25)27-2)10-11-16(18)30-20/h5-9,12,14H,4,10-11H2,1-3H3,(H,23,24)/b12-9+
InChIKeyUYJFSFOPOVIRAD-FMIVXFBMSA-N
XLogP3.79
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (4S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 1191380
dimethyl 2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 19177197
dimethyl 2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 19173950
dimethyl 2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 19173983
dimethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 19202145
dimethyl (4R)-2-(propanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 7081653
diethyl 5-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19207576
(E)-N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 58152201
dimethyl 2-[(2-methoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2955547
dimethyl 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2789255
(E)-N-cyclopentyl-3-(2-ethoxyphenyl)prop-2-enamide
CID 9214408
N-cyclopentyl-3-(2-ethoxyphenyl)prop-2-enamide
CID 73010718

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (CID 19207582) is dimethyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is CCOc1ccccc1/C=C/C(=O)Nc1sc2c(c1C(=O)OC)C(C(=O)OC)CC2.
What is the InChIKey of dimethyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The InChIKey is UYJFSFOPOVIRAD-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H23NO6S/c1-4-29-15-8-6-5-7-13(15)9-12-17(24)23-20-19(22(26)28-3)18-14(21(25)27-2)10-11-16(18)30-20/h5-9,12,14H,4,10-11H2,1-3H3,(H,23,24)/b12-9+.
What are the key properties of dimethyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
dimethyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate has a molecular weight of 429.49 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 19207582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).