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

C21H25ClN2O3S — CID 46423626

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCC(C)N2CCc3sccc3C2)cc(Cl)c1OC
InChIInChI=1S/C21H25ClN2O3S/c1-14(24-8-6-19-16(13-24)7-9-28-19)12-23-20(25)5-4-15-10-17(22)21(27-3)18(11-15)26-2/h4-5,7,9-11,14H,6,8,12-13H2,1-3H3,(H,23,25)/b5-4+
InChIKeyMLKWLYWQDGEMSO-SNAWJCMRSA-N
MW420.96 g/mol
LogP3.99
Rot. Bonds7

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

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide (PubChem CID 46423626) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide
PubChem CID46423626
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCC(C)N2CCc3sccc3C2)cc(Cl)c1OC
InChIInChI=1S/C21H25ClN2O3S/c1-14(24-8-6-19-16(13-24)7-9-28-19)12-23-20(25)5-4-15-10-17(22)21(27-3)18(11-15)26-2/h4-5,7,9-11,14H,6,8,12-13H2,1-3H3,(H,23,25)/b5-4+
InChIKeyMLKWLYWQDGEMSO-SNAWJCMRSA-N
XLogP3.99
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 53.99
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-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide
CID 46400467
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]prop-2-enamide
CID 33303684
N-[(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methoxyacetamide
CID 94095217
(E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 95983427
(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205539
N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629549
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-4-(methylamino)butanamide
CID 119856324
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(2-methylpropoxy)propyl]prop-2-enamide
CID 33235992
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 46400419
(2R)-2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanamide
CID 95323151

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide?
The IUPAC name of (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) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-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-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide is COc1cc(/C=C/C(=O)NCC(C)N2CCc3sccc3C2)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide?
The InChIKey is MLKWLYWQDGEMSO-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-14(24-8-6-19-16(13-24)7-9-28-19)12-23-20(25)5-4-15-10-17(22)21(27-3)18(11-15)26-2/h4-5,7,9-11,14H,6,8,12-13H2,1-3H3,(H,23,25)/b5-4+.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide has a molecular weight of 420.96 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide is sourced from PubChem (CID 46423626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).