1-[(5S,7S)-7-(4-aminophenyl)-5-butyl-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-yn-1-one

C21H24N2OS — CID 155138222

IUPAC1-[(5S,7S)-7-(4-aminophenyl)-5-butyl-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1[C@@H](CCCC)Cc2c(C)csc2[C@@H]1c1ccc(N)cc1
InChIInChI=1S/C21H24N2OS/c1-4-6-7-17-12-18-14(3)13-25-21(18)20(23(17)19(24)5-2)15-8-10-16(22)11-9-15/h2,8-11,13,17,20H,4,6-7,12,22H2,1,3H3/t17-,20-/m0/s1
InChIKeyXICZHPNVGQHJFT-PXNSSMCTSA-N
MW352.50 g/mol
LogP4.30
Rot. Bonds4

About 1-[(5S,7S)-7-(4-aminophenyl)-5-butyl-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-yn-1-one

1-[(5S,7S)-7-(4-aminophenyl)-5-butyl-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-yn-1-one (PubChem CID 155138222) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is 1-[(5S,7S)-7-(4-aminophenyl)-5-butyl-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[(5S,7S)-7-(4-aminophenyl)-5-butyl-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-yn-1-one
PubChem CID155138222
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC Name1-[(5S,7S)-7-(4-aminophenyl)-5-butyl-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1[C@@H](CCCC)Cc2c(C)csc2[C@@H]1c1ccc(N)cc1
InChIInChI=1S/C21H24N2OS/c1-4-6-7-17-12-18-14(3)13-25-21(18)20(23(17)19(24)5-2)15-8-10-16(22)11-9-15/h2,8-11,13,17,20H,4,6-7,12,22H2,1,3H3/t17-,20-/m0/s1
InChIKeyXICZHPNVGQHJFT-PXNSSMCTSA-N
XLogP4.30
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,7S)-7-(4-aminophenyl)-5-butyl-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-yn-1-one?
The IUPAC name of 1-[(5S,7S)-7-(4-aminophenyl)-5-butyl-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-yn-1-one (CID 155138222) is 1-[(5S,7S)-7-(4-aminophenyl)-5-butyl-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[(5S,7S)-7-(4-aminophenyl)-5-butyl-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[(5S,7S)-7-(4-aminophenyl)-5-butyl-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-yn-1-one is C#CC(=O)N1[C@@H](CCCC)Cc2c(C)csc2[C@@H]1c1ccc(N)cc1.
What is the InChIKey of 1-[(5S,7S)-7-(4-aminophenyl)-5-butyl-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-yn-1-one?
The InChIKey is XICZHPNVGQHJFT-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-4-6-7-17-12-18-14(3)13-25-21(18)20(23(17)19(24)5-2)15-8-10-16(22)11-9-15/h2,8-11,13,17,20H,4,6-7,12,22H2,1,3H3/t17-,20-/m0/s1.
What are the key properties of 1-[(5S,7S)-7-(4-aminophenyl)-5-butyl-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-yn-1-one?
1-[(5S,7S)-7-(4-aminophenyl)-5-butyl-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-yn-1-one has a molecular weight of 352.50 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,7S)-7-(4-aminophenyl)-5-butyl-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-yn-1-one is sourced from PubChem (CID 155138222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).