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

C17H19NOS2 — CID 17495628

IUPAC(E)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCCC1c2ccsc2CCN1C(=O)/C=C/c1sccc1C
InChIInChI=1S/C17H19NOS2/c1-3-14-13-8-11-21-16(13)6-9-18(14)17(19)5-4-15-12(2)7-10-20-15/h4-5,7-8,10-11,14H,3,6,9H2,1-2H3/b5-4+
InChIKeyTYOUSALRZURAJV-SNAWJCMRSA-N
MW317.48 g/mol
LogP4.67
Rot. Bonds3

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

(E)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 17495628) has the molecular formula C17H19NOS2 and a molecular weight of 317.48 g/mol. Its IUPAC name is (E)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID17495628
Molecular FormulaC17H19NOS2
Molecular Weight317.48 g/mol
Exact Mass317.09
IUPAC Name(E)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCCC1c2ccsc2CCN1C(=O)/C=C/c1sccc1C
InChIInChI=1S/C17H19NOS2/c1-3-14-13-8-11-21-16(13)6-9-18(14)17(19)5-4-15-12(2)7-10-20-15/h4-5,7-8,10-11,14H,3,6,9H2,1-2H3/b5-4+
InChIKeyTYOUSALRZURAJV-SNAWJCMRSA-N
XLogP4.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one (CID 17495628) is (E)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one is CCC1c2ccsc2CCN1C(=O)/C=C/c1sccc1C.
What is the InChIKey of (E)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is TYOUSALRZURAJV-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H19NOS2/c1-3-14-13-8-11-21-16(13)6-9-18(14)17(19)5-4-15-12(2)7-10-20-15/h4-5,7-8,10-11,14H,3,6,9H2,1-2H3/b5-4+.
What are the key properties of (E)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 317.48 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 17495628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).