1-[(5S)-1,5-dimethyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-3-[4-[2-hydroxy-3-(methylamino)propoxy]-3,5-dimethylphenyl]propan-1-one

C24H33NO3S — CID 143295737

IUPAC1-[(5S)-1,5-dimethyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-3-[4-[2-hydroxy-3-(methylamino)propoxy]-3,5-dimethylphenyl]propan-1-one
SMILESCNCC(O)COc1c(C)cc(CCC(=O)c2sc(C)c3c2C[C@@H](C)C3)cc1C
InChIInChI=1S/C24H33NO3S/c1-14-8-20-17(4)29-24(21(20)9-14)22(27)7-6-18-10-15(2)23(16(3)11-18)28-13-19(26)12-25-5/h10-11,14,19,25-26H,6-9,12-13H2,1-5H3/t14-,19?/m0/s1
InChIKeyHYWYRDJVHUKIMD-KTQQKIMGSA-N
MW415.60 g/mol
LogP4.18
Rot. Bonds9

About 1-[(5S)-1,5-dimethyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-3-[4-[2-hydroxy-3-(methylamino)propoxy]-3,5-dimethylphenyl]propan-1-one

1-[(5S)-1,5-dimethyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-3-[4-[2-hydroxy-3-(methylamino)propoxy]-3,5-dimethylphenyl]propan-1-one (PubChem CID 143295737) has the molecular formula C24H33NO3S and a molecular weight of 415.60 g/mol. Its IUPAC name is 1-[(5S)-1,5-dimethyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-3-[4-[2-hydroxy-3-(methylamino)propoxy]-3,5-dimethylphenyl]propan-1-one.

Molecular Properties

Compound Name1-[(5S)-1,5-dimethyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-3-[4-[2-hydroxy-3-(methylamino)propoxy]-3,5-dimethylphenyl]propan-1-one
PubChem CID143295737
Molecular FormulaC24H33NO3S
Molecular Weight415.60 g/mol
Exact Mass415.22
IUPAC Name1-[(5S)-1,5-dimethyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-3-[4-[2-hydroxy-3-(methylamino)propoxy]-3,5-dimethylphenyl]propan-1-one
SMILESCNCC(O)COc1c(C)cc(CCC(=O)c2sc(C)c3c2C[C@@H](C)C3)cc1C
InChIInChI=1S/C24H33NO3S/c1-14-8-20-17(4)29-24(21(20)9-14)22(27)7-6-18-10-15(2)23(16(3)11-18)28-13-19(26)12-25-5/h10-11,14,19,25-26H,6-9,12-13H2,1-5H3/t14-,19?/m0/s1
InChIKeyHYWYRDJVHUKIMD-KTQQKIMGSA-N
XLogP4.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(5S)-1,5-dimethyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-3-[4-[2-hydroxy-3-(methylamino)propoxy]-3,5-dimethylphenyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-1,5-dimethyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-3-[4-[2-hydroxy-3-(methylamino)propoxy]-3,5-dimethylphenyl]propan-1-one?
The IUPAC name of 1-[(5S)-1,5-dimethyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-3-[4-[2-hydroxy-3-(methylamino)propoxy]-3,5-dimethylphenyl]propan-1-one (CID 143295737) is 1-[(5S)-1,5-dimethyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-3-[4-[2-hydroxy-3-(methylamino)propoxy]-3,5-dimethylphenyl]propan-1-one.
What is the SMILES notation for 1-[(5S)-1,5-dimethyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-3-[4-[2-hydroxy-3-(methylamino)propoxy]-3,5-dimethylphenyl]propan-1-one?
The canonical SMILES for 1-[(5S)-1,5-dimethyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-3-[4-[2-hydroxy-3-(methylamino)propoxy]-3,5-dimethylphenyl]propan-1-one is CNCC(O)COc1c(C)cc(CCC(=O)c2sc(C)c3c2C[C@@H](C)C3)cc1C.
What is the InChIKey of 1-[(5S)-1,5-dimethyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-3-[4-[2-hydroxy-3-(methylamino)propoxy]-3,5-dimethylphenyl]propan-1-one?
The InChIKey is HYWYRDJVHUKIMD-KTQQKIMGSA-N. The full InChI is InChI=1S/C24H33NO3S/c1-14-8-20-17(4)29-24(21(20)9-14)22(27)7-6-18-10-15(2)23(16(3)11-18)28-13-19(26)12-25-5/h10-11,14,19,25-26H,6-9,12-13H2,1-5H3/t14-,19?/m0/s1.
What are the key properties of 1-[(5S)-1,5-dimethyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-3-[4-[2-hydroxy-3-(methylamino)propoxy]-3,5-dimethylphenyl]propan-1-one?
1-[(5S)-1,5-dimethyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-3-[4-[2-hydroxy-3-(methylamino)propoxy]-3,5-dimethylphenyl]propan-1-one has a molecular weight of 415.60 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-1,5-dimethyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-3-[4-[2-hydroxy-3-(methylamino)propoxy]-3,5-dimethylphenyl]propan-1-one is sourced from PubChem (CID 143295737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).