[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-thiophen-2-ylmethanone

C16H16ClNOS — CID 10447841

IUPAC[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-thiophen-2-ylmethanone
SMILESCN1C[C@@H](C(=O)c2cccs2)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H16ClNOS/c1-18-9-13(11-4-6-12(17)7-5-11)14(10-18)16(19)15-3-2-8-20-15/h2-8,13-14H,9-10H2,1H3/t13-,14+/m0/s1
InChIKeyDQDLEPZVHJFUCX-UONOGXRCSA-N
MW305.83 g/mol
LogP3.93
Rot. Bonds3

About [(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-thiophen-2-ylmethanone

[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-thiophen-2-ylmethanone (PubChem CID 10447841) has the molecular formula C16H16ClNOS and a molecular weight of 305.83 g/mol. Its IUPAC name is [(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-thiophen-2-ylmethanone
PubChem CID10447841
Molecular FormulaC16H16ClNOS
Molecular Weight305.83 g/mol
Exact Mass305.06
IUPAC Name[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-thiophen-2-ylmethanone
SMILESCN1C[C@@H](C(=O)c2cccs2)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H16ClNOS/c1-18-9-13(11-4-6-12(17)7-5-11)14(10-18)16(19)15-3-2-8-20-15/h2-8,13-14H,9-10H2,1H3/t13-,14+/m0/s1
InChIKeyDQDLEPZVHJFUCX-UONOGXRCSA-N
XLogP3.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-thiophen-2-ylmethanone (CID 10447841) is [(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-thiophen-2-ylmethanone is CN1C[C@@H](C(=O)c2cccs2)[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of [(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-thiophen-2-ylmethanone?
The InChIKey is DQDLEPZVHJFUCX-UONOGXRCSA-N. The full InChI is InChI=1S/C16H16ClNOS/c1-18-9-13(11-4-6-12(17)7-5-11)14(10-18)16(19)15-3-2-8-20-15/h2-8,13-14H,9-10H2,1H3/t13-,14+/m0/s1.
What are the key properties of [(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-thiophen-2-ylmethanone?
[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-thiophen-2-ylmethanone has a molecular weight of 305.83 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 10447841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).