2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one

C19H20ClNO2S — CID 21391744

IUPAC2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCCC1)c1ccc(C(=O)c2cccs2)c(Cl)c1
InChIInChI=1S/C19H20ClNO2S/c1-13(19(23)21-9-3-2-4-10-21)14-7-8-15(16(20)12-14)18(22)17-6-5-11-24-17/h5-8,11-13H,2-4,9-10H2,1H3
InChIKeyXHFVZAHKDFBMGY-UHFFFAOYSA-N
MW361.89 g/mol
LogP4.75
Rot. Bonds4

About 2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one

2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one (PubChem CID 21391744) has the molecular formula C19H20ClNO2S and a molecular weight of 361.89 g/mol. Its IUPAC name is 2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one
PubChem CID21391744
Molecular FormulaC19H20ClNO2S
Molecular Weight361.89 g/mol
Exact Mass361.09
IUPAC Name2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCCC1)c1ccc(C(=O)c2cccs2)c(Cl)c1
InChIInChI=1S/C19H20ClNO2S/c1-13(19(23)21-9-3-2-4-10-21)14-7-8-15(16(20)12-14)18(22)17-6-5-11-24-17/h5-8,11-13H,2-4,9-10H2,1H3
InChIKeyXHFVZAHKDFBMGY-UHFFFAOYSA-N
XLogP4.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.89
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one (CID 21391744) is 2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one is CC(C(=O)N1CCCCC1)c1ccc(C(=O)c2cccs2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is XHFVZAHKDFBMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO2S/c1-13(19(23)21-9-3-2-4-10-21)14-7-8-15(16(20)12-14)18(22)17-6-5-11-24-17/h5-8,11-13H,2-4,9-10H2,1H3.
What are the key properties of 2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one?
2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 361.89 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 21391744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).