1-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(prop-2-enylamino)ethanone

C18H19ClN2OS — CID 4990453

IUPAC1-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2OS/c1-2-9-20-12-17(22)21-10-7-16-15(8-11-23-16)18(21)13-3-5-14(19)6-4-13/h2-6,8,11,18,20H,1,7,9-10,12H2
InChIKeyMJTLIIZJHITULI-UHFFFAOYSA-N
MW346.88 g/mol
LogP3.65
Rot. Bonds5

About 1-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(prop-2-enylamino)ethanone

1-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(prop-2-enylamino)ethanone (PubChem CID 4990453) has the molecular formula C18H19ClN2OS and a molecular weight of 346.88 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(prop-2-enylamino)ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(prop-2-enylamino)ethanone
PubChem CID4990453
Molecular FormulaC18H19ClN2OS
Molecular Weight346.88 g/mol
Exact Mass346.09
IUPAC Name1-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2OS/c1-2-9-20-12-17(22)21-10-7-16-15(8-11-23-16)18(21)13-3-5-14(19)6-4-13/h2-6,8,11,18,20H,1,7,9-10,12H2
InChIKeyMJTLIIZJHITULI-UHFFFAOYSA-N
XLogP3.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(prop-2-enylamino)ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(prop-2-enylamino)ethanone (CID 4990453) is 1-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(prop-2-enylamino)ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(prop-2-enylamino)ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(prop-2-enylamino)ethanone is C=CCNCC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(prop-2-enylamino)ethanone?
The InChIKey is MJTLIIZJHITULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2OS/c1-2-9-20-12-17(22)21-10-7-16-15(8-11-23-16)18(21)13-3-5-14(19)6-4-13/h2-6,8,11,18,20H,1,7,9-10,12H2.
What are the key properties of 1-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(prop-2-enylamino)ethanone?
1-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(prop-2-enylamino)ethanone has a molecular weight of 346.88 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(prop-2-enylamino)ethanone is sourced from PubChem (CID 4990453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).