[1-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]cyclopropyl]-pyrrolidin-1-ylmethanone

C23H25Cl2NOS — CID 70005090

IUPAC[1-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]cyclopropyl]-pyrrolidin-1-ylmethanone
SMILESCC(C)c1ccccc1Sc1ccc(C2(C(=O)N3CCCC3)CC2)c(Cl)c1Cl
InChIInChI=1S/C23H25Cl2NOS/c1-15(2)16-7-3-4-8-18(16)28-19-10-9-17(20(24)21(19)25)23(11-12-23)22(27)26-13-5-6-14-26/h3-4,7-10,15H,5-6,11-14H2,1-2H3
InChIKeyYXMGYRLUONFMIT-UHFFFAOYSA-N
MW434.43 g/mol
LogP6.92
Rot. Bonds5

About [1-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]cyclopropyl]-pyrrolidin-1-ylmethanone

[1-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]cyclopropyl]-pyrrolidin-1-ylmethanone (PubChem CID 70005090) has the molecular formula C23H25Cl2NOS and a molecular weight of 434.43 g/mol. Its IUPAC name is [1-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]cyclopropyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]cyclopropyl]-pyrrolidin-1-ylmethanone
PubChem CID70005090
Molecular FormulaC23H25Cl2NOS
Molecular Weight434.43 g/mol
Exact Mass433.10
IUPAC Name[1-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]cyclopropyl]-pyrrolidin-1-ylmethanone
SMILESCC(C)c1ccccc1Sc1ccc(C2(C(=O)N3CCCC3)CC2)c(Cl)c1Cl
InChIInChI=1S/C23H25Cl2NOS/c1-15(2)16-7-3-4-8-18(16)28-19-10-9-17(20(24)21(19)25)23(11-12-23)22(27)26-13-5-6-14-26/h3-4,7-10,15H,5-6,11-14H2,1-2H3
InChIKeyYXMGYRLUONFMIT-UHFFFAOYSA-N
XLogP6.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.43
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]cyclopropyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]cyclopropyl]-pyrrolidin-1-ylmethanone (CID 70005090) is [1-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]cyclopropyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]cyclopropyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]cyclopropyl]-pyrrolidin-1-ylmethanone is CC(C)c1ccccc1Sc1ccc(C2(C(=O)N3CCCC3)CC2)c(Cl)c1Cl.
What is the InChIKey of [1-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]cyclopropyl]-pyrrolidin-1-ylmethanone?
The InChIKey is YXMGYRLUONFMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NOS/c1-15(2)16-7-3-4-8-18(16)28-19-10-9-17(20(24)21(19)25)23(11-12-23)22(27)26-13-5-6-14-26/h3-4,7-10,15H,5-6,11-14H2,1-2H3.
What are the key properties of [1-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]cyclopropyl]-pyrrolidin-1-ylmethanone?
[1-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]cyclopropyl]-pyrrolidin-1-ylmethanone has a molecular weight of 434.43 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]cyclopropyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 70005090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).