1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]propan-1-one

C18H20N2O2S — CID 91167271

IUPAC1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]propan-1-one
SMILESCCC(=O)c1cc2c(s1)CCN(C(=O)Cc1ccc(N)cc1)C2
InChIInChI=1S/C18H20N2O2S/c1-2-15(21)17-10-13-11-20(8-7-16(13)23-17)18(22)9-12-3-5-14(19)6-4-12/h3-6,10H,2,7-9,11,19H2,1H3
InChIKeyJQVZBNCXFNRGJG-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.05
Rot. Bonds4

About 1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]propan-1-one

1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]propan-1-one (PubChem CID 91167271) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]propan-1-one
PubChem CID91167271
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]propan-1-one
SMILESCCC(=O)c1cc2c(s1)CCN(C(=O)Cc1ccc(N)cc1)C2
InChIInChI=1S/C18H20N2O2S/c1-2-15(21)17-10-13-11-20(8-7-16(13)23-17)18(22)9-12-3-5-14(19)6-4-12/h3-6,10H,2,7-9,11,19H2,1H3
InChIKeyJQVZBNCXFNRGJG-UHFFFAOYSA-N
XLogP3.05
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]propan-1-one?
The IUPAC name of 1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]propan-1-one (CID 91167271) is 1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]propan-1-one?
The canonical SMILES for 1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]propan-1-one is CCC(=O)c1cc2c(s1)CCN(C(=O)Cc1ccc(N)cc1)C2.
What is the InChIKey of 1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]propan-1-one?
The InChIKey is JQVZBNCXFNRGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-2-15(21)17-10-13-11-20(8-7-16(13)23-17)18(22)9-12-3-5-14(19)6-4-12/h3-6,10H,2,7-9,11,19H2,1H3.
What are the key properties of 1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]propan-1-one?
1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]propan-1-one has a molecular weight of 328.44 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]propan-1-one is sourced from PubChem (CID 91167271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).