(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide

C22H26F2N2O3S — CID 46400467

IUPAC(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NCC(C)N2CCc3sccc3C2)ccc1OC(F)F
InChIInChI=1S/C22H26F2N2O3S/c1-3-28-19-12-16(4-6-18(19)29-22(23)24)5-7-21(27)25-13-15(2)26-10-8-20-17(14-26)9-11-30-20/h4-7,9,11-12,15,22H,3,8,10,13-14H2,1-2H3,(H,25,27)/b7-5+
InChIKeyTVFCTRCORAJNSU-FNORWQNLSA-N
MW436.52 g/mol
LogP4.32
Rot. Bonds9

About (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide (PubChem CID 46400467) has the molecular formula C22H26F2N2O3S and a molecular weight of 436.52 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide
PubChem CID46400467
Molecular FormulaC22H26F2N2O3S
Molecular Weight436.52 g/mol
Exact Mass436.16
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NCC(C)N2CCc3sccc3C2)ccc1OC(F)F
InChIInChI=1S/C22H26F2N2O3S/c1-3-28-19-12-16(4-6-18(19)29-22(23)24)5-7-21(27)25-13-15(2)26-10-8-20-17(14-26)9-11-30-20/h4-7,9,11-12,15,22H,3,8,10,13-14H2,1-2H3,(H,25,27)/b7-5+
InChIKeyTVFCTRCORAJNSU-FNORWQNLSA-N
XLogP4.32
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide
CID 46423626
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-methyl-2-morpholin-4-ylpentyl)prop-2-enamide
CID 55520620
(2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide
CID 8752395
N-[2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]ethyl]cyclopropanecarboxamide
CID 51153100
N-[3-(azepan-1-yl)propyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 76858469
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]prop-2-enamide
CID 37157625
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide
CID 55594874
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide
CID 72687804
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]prop-2-enamide
CID 30900318
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 31309495
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 38573380

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide (CID 46400467) is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide is CCOc1cc(/C=C/C(=O)NCC(C)N2CCc3sccc3C2)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide?
The InChIKey is TVFCTRCORAJNSU-FNORWQNLSA-N. The full InChI is InChI=1S/C22H26F2N2O3S/c1-3-28-19-12-16(4-6-18(19)29-22(23)24)5-7-21(27)25-13-15(2)26-10-8-20-17(14-26)9-11-30-20/h4-7,9,11-12,15,22H,3,8,10,13-14H2,1-2H3,(H,25,27)/b7-5+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide?
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide has a molecular weight of 436.52 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide is sourced from PubChem (CID 46400467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).