ethyl 6-benzyl-2-[[(2R)-2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

C27H29N2O5S2+ — CID 2418033

IUPACethyl 6-benzyl-2-[[(2R)-2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)/C=C/c2cccs2)sc2c1CC[NH+](Cc1ccccc1)C2
InChIInChI=1S/C27H28N2O5S2/c1-3-33-27(32)24-21-13-14-29(16-19-8-5-4-6-9-19)17-22(21)36-26(24)28-25(31)18(2)34-23(30)12-11-20-10-7-15-35-20/h4-12,15,18H,3,13-14,16-17H2,1-2H3,(H,28,31)/p+1/b12-11+/t18-/m1/s1
InChIKeyDUZCAPDMIWOKBQ-IENJSVCTSA-O
MW525.67 g/mol
LogP3.71
Rot. Bonds9

About ethyl 6-benzyl-2-[[(2R)-2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

ethyl 6-benzyl-2-[[(2R)-2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 2418033) has the molecular formula C27H29N2O5S2+ and a molecular weight of 525.67 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[[(2R)-2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzyl-2-[[(2R)-2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
PubChem CID2418033
Molecular FormulaC27H29N2O5S2+
Molecular Weight525.67 g/mol
Exact Mass525.15
IUPAC Nameethyl 6-benzyl-2-[[(2R)-2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)/C=C/c2cccs2)sc2c1CC[NH+](Cc1ccccc1)C2
InChIInChI=1S/C27H28N2O5S2/c1-3-33-27(32)24-21-13-14-29(16-19-8-5-4-6-9-19)17-22(21)36-26(24)28-25(31)18(2)34-23(30)12-11-20-10-7-15-35-20/h4-12,15,18H,3,13-14,16-17H2,1-2H3,(H,28,31)/p+1/b12-11+/t18-/m1/s1
InChIKeyDUZCAPDMIWOKBQ-IENJSVCTSA-O
XLogP3.71
TPSA86.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 6-benzyl-2-[[(2R)-2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-acetamido-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 2429327
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957172
ethyl 6-ethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44826388
ethyl 6-ethyl-2-(naphthalene-2-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135898
ethyl 6-ethyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7163835
ethyl 2-[[(2S)-2-acetyloxypropanoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095055
ethyl 2-[2-(2-methylbenzoyl)oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4837792
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8650925
ethyl 2-(2-phenoxypropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2945916
ethyl 2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135925
ethyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 2384402
ethyl 2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135953

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-2-[[(2R)-2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The IUPAC name of ethyl 6-benzyl-2-[[(2R)-2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 2418033) is ethyl 6-benzyl-2-[[(2R)-2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.
What is the SMILES notation for ethyl 6-benzyl-2-[[(2R)-2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The canonical SMILES for ethyl 6-benzyl-2-[[(2R)-2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)/C=C/c2cccs2)sc2c1CC[NH+](Cc1ccccc1)C2.
What is the InChIKey of ethyl 6-benzyl-2-[[(2R)-2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The InChIKey is DUZCAPDMIWOKBQ-IENJSVCTSA-O. The full InChI is InChI=1S/C27H28N2O5S2/c1-3-33-27(32)24-21-13-14-29(16-19-8-5-4-6-9-19)17-22(21)36-26(24)28-25(31)18(2)34-23(30)12-11-20-10-7-15-35-20/h4-12,15,18H,3,13-14,16-17H2,1-2H3,(H,28,31)/p+1/b12-11+/t18-/m1/s1.
What are the key properties of ethyl 6-benzyl-2-[[(2R)-2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
ethyl 6-benzyl-2-[[(2R)-2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 525.67 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzyl-2-[[(2R)-2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 2418033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).