methyl 5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate

C21H23NO6S — CID 90565316

IUPACmethyl 5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
SMILESCOC(=O)C1c2ccsc2CCN1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H23NO6S/c1-25-15-11-13(12-16(26-2)20(15)27-3)5-6-18(23)22-9-7-17-14(8-10-29-17)19(22)21(24)28-4/h5-6,8,10-12,19H,7,9H2,1-4H3/b6-5+
InChIKeyFZAVMEGOHRGWLS-AATRIKPKSA-N
MW417.48 g/mol
LogP3.09
Rot. Bonds6

About methyl 5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate

methyl 5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate (PubChem CID 90565316) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is methyl 5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
PubChem CID90565316
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Namemethyl 5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
SMILESCOC(=O)C1c2ccsc2CCN1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H23NO6S/c1-25-15-11-13(12-16(26-2)20(15)27-3)5-6-18(23)22-9-7-17-14(8-10-29-17)19(22)21(24)28-4/h5-6,8,10-12,19H,7,9H2,1-4H3/b6-5+
InChIKeyFZAVMEGOHRGWLS-AATRIKPKSA-N
XLogP3.09
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate with MolForge

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Related Compounds

(E)-3-(3-fluoro-4-methoxyphenyl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 8949818
(E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7097303
(E)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 18278405
methyl 5-(2-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565267
methyl 5-(4-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565269
1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 51239354
methyl 5-[(3,4-dimethylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 121130847
methyl 5-[(3-methylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 121130833
methyl 5-(2-phenylethenylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 91939361
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
methyl 5-(4-fluorobenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565283
(E)-3-(4-bromophenyl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 8949528

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
The IUPAC name of methyl 5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate (CID 90565316) is methyl 5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate is COC(=O)C1c2ccsc2CCN1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
The InChIKey is FZAVMEGOHRGWLS-AATRIKPKSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-25-15-11-13(12-16(26-2)20(15)27-3)5-6-18(23)22-9-7-17-14(8-10-29-17)19(22)21(24)28-4/h5-6,8,10-12,19H,7,9H2,1-4H3/b6-5+.
What are the key properties of methyl 5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
methyl 5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate has a molecular weight of 417.48 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate is sourced from PubChem (CID 90565316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).