1-(5-chlorothiophen-2-yl)-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butane-1,4-dione

C14H18ClNO3S — CID 110023255

IUPAC1-(5-chlorothiophen-2-yl)-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butane-1,4-dione
SMILESCC(O)C1CCN(C(=O)CCC(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C14H18ClNO3S/c1-9(17)10-6-7-16(8-10)14(19)5-2-11(18)12-3-4-13(15)20-12/h3-4,9-10,17H,2,5-8H2,1H3
InChIKeySWWRIICMZCQKRT-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.59
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butane-1,4-dione

1-(5-chlorothiophen-2-yl)-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butane-1,4-dione (PubChem CID 110023255) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butane-1,4-dione
PubChem CID110023255
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name1-(5-chlorothiophen-2-yl)-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butane-1,4-dione
SMILESCC(O)C1CCN(C(=O)CCC(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C14H18ClNO3S/c1-9(17)10-6-7-16(8-10)14(19)5-2-11(18)12-3-4-13(15)20-12/h3-4,9-10,17H,2,5-8H2,1H3
InChIKeySWWRIICMZCQKRT-UHFFFAOYSA-N
XLogP2.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-chlorothiophen-2-yl)-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

2-[4-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 51329176
1-(5-chlorothiophen-2-yl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione
CID 134021698
3-(4-chlorophenyl)sulfanyl-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 115966123
(5-ethylthiophen-2-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627456
1-(5-chlorothiophen-2-yl)pentane-1,4-dione
CID 82127105
4-(2-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one
CID 110023487
N-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide
CID 112627417
5-hydroxy-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pentan-1-one
CID 112629395
4-amino-1-(5-chlorothiophen-2-yl)pentan-1-one
CID 116571571
1-(5-chlorothiophen-2-yl)-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione
CID 34307410
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 115966191
4-[1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylic acid
CID 137372825

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butane-1,4-dione (CID 110023255) is 1-(5-chlorothiophen-2-yl)-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butane-1,4-dione is CC(O)C1CCN(C(=O)CCC(=O)c2ccc(Cl)s2)C1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butane-1,4-dione?
The InChIKey is SWWRIICMZCQKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-9(17)10-6-7-16(8-10)14(19)5-2-11(18)12-3-4-13(15)20-12/h3-4,9-10,17H,2,5-8H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butane-1,4-dione?
1-(5-chlorothiophen-2-yl)-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butane-1,4-dione has a molecular weight of 315.82 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 110023255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).