[(3S)-3-butylpyrrolidin-3-yl]-(4,5-dichlorothiophen-2-yl)methanone

C13H17Cl2NOS — CID 59744780

IUPAC[(3S)-3-butylpyrrolidin-3-yl]-(4,5-dichlorothiophen-2-yl)methanone
SMILESCCCC[C@]1(C(=O)c2cc(Cl)c(Cl)s2)CCNC1
InChIInChI=1S/C13H17Cl2NOS/c1-2-3-4-13(5-6-16-8-13)11(17)10-7-9(14)12(15)18-10/h7,16H,2-6,8H2,1H3/t13-/m0/s1
InChIKeyLPSMJCQSWXNPNB-ZDUSSCGKSA-N
MW306.26 g/mol
LogP4.41
Rot. Bonds5

About [(3S)-3-butylpyrrolidin-3-yl]-(4,5-dichlorothiophen-2-yl)methanone

[(3S)-3-butylpyrrolidin-3-yl]-(4,5-dichlorothiophen-2-yl)methanone (PubChem CID 59744780) has the molecular formula C13H17Cl2NOS and a molecular weight of 306.26 g/mol. Its IUPAC name is [(3S)-3-butylpyrrolidin-3-yl]-(4,5-dichlorothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-butylpyrrolidin-3-yl]-(4,5-dichlorothiophen-2-yl)methanone
PubChem CID59744780
Molecular FormulaC13H17Cl2NOS
Molecular Weight306.26 g/mol
Exact Mass305.04
IUPAC Name[(3S)-3-butylpyrrolidin-3-yl]-(4,5-dichlorothiophen-2-yl)methanone
SMILESCCCC[C@]1(C(=O)c2cc(Cl)c(Cl)s2)CCNC1
InChIInChI=1S/C13H17Cl2NOS/c1-2-3-4-13(5-6-16-8-13)11(17)10-7-9(14)12(15)18-10/h7,16H,2-6,8H2,1H3/t13-/m0/s1
InChIKeyLPSMJCQSWXNPNB-ZDUSSCGKSA-N
XLogP4.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-butylpyrrolidin-3-yl]-(4,5-dichlorothiophen-2-yl)methanone?
The IUPAC name of [(3S)-3-butylpyrrolidin-3-yl]-(4,5-dichlorothiophen-2-yl)methanone (CID 59744780) is [(3S)-3-butylpyrrolidin-3-yl]-(4,5-dichlorothiophen-2-yl)methanone.
What is the SMILES notation for [(3S)-3-butylpyrrolidin-3-yl]-(4,5-dichlorothiophen-2-yl)methanone?
The canonical SMILES for [(3S)-3-butylpyrrolidin-3-yl]-(4,5-dichlorothiophen-2-yl)methanone is CCCC[C@]1(C(=O)c2cc(Cl)c(Cl)s2)CCNC1.
What is the InChIKey of [(3S)-3-butylpyrrolidin-3-yl]-(4,5-dichlorothiophen-2-yl)methanone?
The InChIKey is LPSMJCQSWXNPNB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17Cl2NOS/c1-2-3-4-13(5-6-16-8-13)11(17)10-7-9(14)12(15)18-10/h7,16H,2-6,8H2,1H3/t13-/m0/s1.
What are the key properties of [(3S)-3-butylpyrrolidin-3-yl]-(4,5-dichlorothiophen-2-yl)methanone?
[(3S)-3-butylpyrrolidin-3-yl]-(4,5-dichlorothiophen-2-yl)methanone has a molecular weight of 306.26 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-butylpyrrolidin-3-yl]-(4,5-dichlorothiophen-2-yl)methanone is sourced from PubChem (CID 59744780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).