1-cyclopropyl-2-[(5S)-3-[(3,3-difluorocyclobutyl)methylsulfonyl]-5-[3-(2,5-dimethylpyrazol-3-yl)-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone

C26H32F2N2O3S3 — CID 167532483

IUPAC1-cyclopropyl-2-[(5S)-3-[(3,3-difluorocyclobutyl)methylsulfonyl]-5-[3-(2,5-dimethylpyrazol-3-yl)-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone
SMILESCc1cc(CC(=S)C[C@H]2CCc3sc(CC(=O)C4CC4)c(S(=O)(=O)CC4CC(F)(F)C4)c3C2)n(C)n1
InChIInChI=1S/C26H32F2N2O3S3/c1-15-7-19(30(2)29-15)10-20(34)8-16-3-6-23-21(9-16)25(24(35-23)11-22(31)18-4-5-18)36(32,33)14-17-12-26(27,28)13-17/h7,16-18H,3-6,8-14H2,1-2H3/t16-/m1/s1
InChIKeyADSVULXKSWLGBS-MRXNPFEDSA-N
MW554.75 g/mol
LogP5.24
Rot. Bonds10

About 1-cyclopropyl-2-[(5S)-3-[(3,3-difluorocyclobutyl)methylsulfonyl]-5-[3-(2,5-dimethylpyrazol-3-yl)-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone

1-cyclopropyl-2-[(5S)-3-[(3,3-difluorocyclobutyl)methylsulfonyl]-5-[3-(2,5-dimethylpyrazol-3-yl)-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone (PubChem CID 167532483) has the molecular formula C26H32F2N2O3S3 and a molecular weight of 554.75 g/mol. Its IUPAC name is 1-cyclopropyl-2-[(5S)-3-[(3,3-difluorocyclobutyl)methylsulfonyl]-5-[3-(2,5-dimethylpyrazol-3-yl)-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[(5S)-3-[(3,3-difluorocyclobutyl)methylsulfonyl]-5-[3-(2,5-dimethylpyrazol-3-yl)-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone
PubChem CID167532483
Molecular FormulaC26H32F2N2O3S3
Molecular Weight554.75 g/mol
Exact Mass554.15
IUPAC Name1-cyclopropyl-2-[(5S)-3-[(3,3-difluorocyclobutyl)methylsulfonyl]-5-[3-(2,5-dimethylpyrazol-3-yl)-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone
SMILESCc1cc(CC(=S)C[C@H]2CCc3sc(CC(=O)C4CC4)c(S(=O)(=O)CC4CC(F)(F)C4)c3C2)n(C)n1
InChIInChI=1S/C26H32F2N2O3S3/c1-15-7-19(30(2)29-15)10-20(34)8-16-3-6-23-21(9-16)25(24(35-23)11-22(31)18-4-5-18)36(32,33)14-17-12-26(27,28)13-17/h7,16-18H,3-6,8-14H2,1-2H3/t16-/m1/s1
InChIKeyADSVULXKSWLGBS-MRXNPFEDSA-N
XLogP5.24
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.75
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[(5S)-3-[(3,3-difluorocyclobutyl)methylsulfonyl]-5-[3-(2,5-dimethylpyrazol-3-yl)-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[(5S)-3-[(3,3-difluorocyclobutyl)methylsulfonyl]-5-[3-(2,5-dimethylpyrazol-3-yl)-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone (CID 167532483) is 1-cyclopropyl-2-[(5S)-3-[(3,3-difluorocyclobutyl)methylsulfonyl]-5-[3-(2,5-dimethylpyrazol-3-yl)-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[(5S)-3-[(3,3-difluorocyclobutyl)methylsulfonyl]-5-[3-(2,5-dimethylpyrazol-3-yl)-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[(5S)-3-[(3,3-difluorocyclobutyl)methylsulfonyl]-5-[3-(2,5-dimethylpyrazol-3-yl)-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone is Cc1cc(CC(=S)C[C@H]2CCc3sc(CC(=O)C4CC4)c(S(=O)(=O)CC4CC(F)(F)C4)c3C2)n(C)n1.
What is the InChIKey of 1-cyclopropyl-2-[(5S)-3-[(3,3-difluorocyclobutyl)methylsulfonyl]-5-[3-(2,5-dimethylpyrazol-3-yl)-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone?
The InChIKey is ADSVULXKSWLGBS-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H32F2N2O3S3/c1-15-7-19(30(2)29-15)10-20(34)8-16-3-6-23-21(9-16)25(24(35-23)11-22(31)18-4-5-18)36(32,33)14-17-12-26(27,28)13-17/h7,16-18H,3-6,8-14H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-cyclopropyl-2-[(5S)-3-[(3,3-difluorocyclobutyl)methylsulfonyl]-5-[3-(2,5-dimethylpyrazol-3-yl)-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone?
1-cyclopropyl-2-[(5S)-3-[(3,3-difluorocyclobutyl)methylsulfonyl]-5-[3-(2,5-dimethylpyrazol-3-yl)-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone has a molecular weight of 554.75 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[(5S)-3-[(3,3-difluorocyclobutyl)methylsulfonyl]-5-[3-(2,5-dimethylpyrazol-3-yl)-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone is sourced from PubChem (CID 167532483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).