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

C17H17NOS — CID 122392525

IUPAC1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2sccc2C1c1cccc(C)c1
InChIInChI=1S/C17H17NOS/c1-3-16(19)18-9-7-15-14(8-10-20-15)17(18)13-6-4-5-12(2)11-13/h3-6,8,10-11,17H,1,7,9H2,2H3
InChIKeyHGEQACCLMBXBRY-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.72
Rot. Bonds2

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

1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one (PubChem CID 122392525) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
PubChem CID122392525
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2sccc2C1c1cccc(C)c1
InChIInChI=1S/C17H17NOS/c1-3-16(19)18-9-7-15-14(8-10-20-15)17(18)13-6-4-5-12(2)11-13/h3-6,8,10-11,17H,1,7,9H2,2H3
InChIKeyHGEQACCLMBXBRY-UHFFFAOYSA-N
XLogP3.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one (CID 122392525) is 1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCc2sccc2C1c1cccc(C)c1.
What is the InChIKey of 1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?
The InChIKey is HGEQACCLMBXBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS/c1-3-16(19)18-9-7-15-14(8-10-20-15)17(18)13-6-4-5-12(2)11-13/h3-6,8,10-11,17H,1,7,9H2,2H3.
What are the key properties of 1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?
1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one has a molecular weight of 283.40 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 122392525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).