ethyl (E)-3-[4-[[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]phenyl]prop-2-enoate

C22H26N2O3S — CID 46444711

IUPACethyl (E)-3-[4-[[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CN2CCc3sccc3C2CC)cc1
InChIInChI=1S/C22H26N2O3S/c1-3-19-18-12-14-28-20(18)11-13-24(19)15-21(25)23-17-8-5-16(6-9-17)7-10-22(26)27-4-2/h5-10,12,14,19H,3-4,11,13,15H2,1-2H3,(H,23,25)/b10-7+
InChIKeyNSVAJOKIGCAPFF-JXMROGBWSA-N
MW398.53 g/mol
LogP4.27
Rot. Bonds7

About ethyl (E)-3-[4-[[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]phenyl]prop-2-enoate (PubChem CID 46444711) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]phenyl]prop-2-enoate
PubChem CID46444711
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Nameethyl (E)-3-[4-[[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CN2CCc3sccc3C2CC)cc1
InChIInChI=1S/C22H26N2O3S/c1-3-19-18-12-14-28-20(18)11-13-24(19)15-21(25)23-17-8-5-16(6-9-17)7-10-22(26)27-4-2/h5-10,12,14,19H,3-4,11,13,15H2,1-2H3,(H,23,25)/b10-7+
InChIKeyNSVAJOKIGCAPFF-JXMROGBWSA-N
XLogP4.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[4-[[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]benzene-1,3-dicarboxamide
CID 45355691
N-(5-acetamido-2-methoxyphenyl)-2-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 26670250
2-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-propan-2-ylacetamide
CID 27120884
ethyl (E)-3-[4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]prop-2-enoate
CID 78860990
ethyl (E)-3-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]prop-2-enoate
CID 39978980
2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-prop-2-ynylacetamide
CID 51227314
N-(2,4-dimethoxyphenyl)-2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide
CID 46482784
ethyl (E)-3-[4-[[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 18127350
N-(4-iodophenyl)-2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 8999831
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 41405202
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide
CID 78825866
N-(4-methylphenyl)-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 25492704

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]phenyl]prop-2-enoate (CID 46444711) is ethyl (E)-3-[4-[[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)CN2CCc3sccc3C2CC)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]phenyl]prop-2-enoate?
The InChIKey is NSVAJOKIGCAPFF-JXMROGBWSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-3-19-18-12-14-28-20(18)11-13-24(19)15-21(25)23-17-8-5-16(6-9-17)7-10-22(26)27-4-2/h5-10,12,14,19H,3-4,11,13,15H2,1-2H3,(H,23,25)/b10-7+.
What are the key properties of ethyl (E)-3-[4-[[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]phenyl]prop-2-enoate has a molecular weight of 398.53 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 46444711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).