(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one

C19H18ClNO3S — CID 24504482

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
SMILESCCC1c2ccsc2CCN1C(=O)/C=C/c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C19H18ClNO3S/c1-2-15-13-6-8-25-17(13)5-7-21(15)18(22)4-3-12-9-14(20)19-16(10-12)23-11-24-19/h3-4,6,8-10,15H,2,5,7,11H2,1H3/b4-3+
InChIKeyBDVXESRRRYQXQS-ONEGZZNKSA-N
MW375.88 g/mol
LogP4.68
Rot. Bonds3

About (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one (PubChem CID 24504482) has the molecular formula C19H18ClNO3S and a molecular weight of 375.88 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
PubChem CID24504482
Molecular FormulaC19H18ClNO3S
Molecular Weight375.88 g/mol
Exact Mass375.07
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
SMILESCCC1c2ccsc2CCN1C(=O)/C=C/c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C19H18ClNO3S/c1-2-15-13-6-8-25-17(13)5-7-21(15)18(22)4-3-12-9-14(20)19-16(10-12)23-11-24-19/h3-4,6,8-10,15H,2,5,7,11H2,1H3/b4-3+
InChIKeyBDVXESRRRYQXQS-ONEGZZNKSA-N
XLogP4.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one with MolForge

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Related Compounds

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 8949866
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 112837975
(3R,6R)-1-[(Z)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 100849387
(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
(E)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 24504498
1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 46564647
1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119731903
2-(2-chloro-5-methylphenoxy)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 112798023
(E)-3-(2-chlorophenyl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 8948912
3-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119294012
(2-chloro-4-pyridinyl)-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 93418573
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 46442105

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one (CID 24504482) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one is CCC1c2ccsc2CCN1C(=O)/C=C/c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one?
The InChIKey is BDVXESRRRYQXQS-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H18ClNO3S/c1-2-15-13-6-8-25-17(13)5-7-21(15)18(22)4-3-12-9-14(20)19-16(10-12)23-11-24-19/h3-4,6,8-10,15H,2,5,7,11H2,1H3/b4-3+.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one has a molecular weight of 375.88 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 24504482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).