[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

C21H23N3O4S — CID 9010077

IUPAC[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCC1(C)Cc2c(sc(NC(=O)COC(=O)/C=C/c3ccco3)c2C#N)C(C)(C)N1
InChIInChI=1S/C21H23N3O4S/c1-20(2)10-14-15(11-22)19(29-18(14)21(3,4)24-20)23-16(25)12-28-17(26)8-7-13-6-5-9-27-13/h5-9,24H,10,12H2,1-4H3,(H,23,25)/b8-7+
InChIKeyDANUCMHMPPKUIV-BQYQJAHWSA-N
MW413.50 g/mol
LogP3.57
Rot. Bonds5

About [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 9010077) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID9010077
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCC1(C)Cc2c(sc(NC(=O)COC(=O)/C=C/c3ccco3)c2C#N)C(C)(C)N1
InChIInChI=1S/C21H23N3O4S/c1-20(2)10-14-15(11-22)19(29-18(14)21(3,4)24-20)23-16(25)12-28-17(26)8-7-13-6-5-9-27-13/h5-9,24H,10,12H2,1-4H3,(H,23,25)/b8-7+
InChIKeyDANUCMHMPPKUIV-BQYQJAHWSA-N
XLogP3.57
TPSA104.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate with MolForge

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Related Compounds

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 3963303
[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 9290540
[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] thiophene-3-carboxylate
CID 8645567
[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 9016249
[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7860531
[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate
CID 9198498
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-(2-methylphenoxy)acetamide
CID 1420660
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9132946
4-acetyl-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide
CID 4192818
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-[(3-methoxyphenyl)methyl-methylamino]acetamide
CID 8789004
[2-(methylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 4541807
methyl 2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2506277

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 9010077) is [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is CC1(C)Cc2c(sc(NC(=O)COC(=O)/C=C/c3ccco3)c2C#N)C(C)(C)N1.
What is the InChIKey of [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is DANUCMHMPPKUIV-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-20(2)10-14-15(11-22)19(29-18(14)21(3,4)24-20)23-16(25)12-28-17(26)8-7-13-6-5-9-27-13/h5-9,24H,10,12H2,1-4H3,(H,23,25)/b8-7+.
What are the key properties of [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 413.50 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 9010077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).