(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one

C17H12ClNO3S — CID 2224257

IUPAC(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)[C@](O)(CC(=O)c2ccc(Cl)s2)c2ccccc21
InChIInChI=1S/C17H12ClNO3S/c1-2-9-19-12-6-4-3-5-11(12)17(22,16(19)21)10-13(20)14-7-8-15(18)23-14/h1,3-8,22H,9-10H2/t17-/m0/s1
InChIKeyJFGXAMLMALAIMO-KRWDZBQOSA-N
MW345.81 g/mol
LogP2.84
Rot. Bonds4

About (3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one

(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one (PubChem CID 2224257) has the molecular formula C17H12ClNO3S and a molecular weight of 345.81 g/mol. Its IUPAC name is (3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
PubChem CID2224257
Molecular FormulaC17H12ClNO3S
Molecular Weight345.81 g/mol
Exact Mass345.02
IUPAC Name(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)[C@](O)(CC(=O)c2ccc(Cl)s2)c2ccccc21
InChIInChI=1S/C17H12ClNO3S/c1-2-9-19-12-6-4-3-5-11(12)17(22,16(19)21)10-13(20)14-7-8-15(18)23-14/h1,3-8,22H,9-10H2/t17-/m0/s1
InChIKeyJFGXAMLMALAIMO-KRWDZBQOSA-N
XLogP2.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2956599
4-[3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile
CID 2945711
4-[(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile
CID 2196529
(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
CID 40875194
3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)-1-prop-2-ynylindol-2-one
CID 2916006
(3R)-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)-1-prop-2-ynylindol-2-one
CID 1321563
(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one
CID 7288175
(3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one
CID 1425662
(3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
CID 796057
3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
CID 2898172
3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2938960
(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 806539

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The IUPAC name of (3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one (CID 2224257) is (3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one.
What is the SMILES notation for (3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The canonical SMILES for (3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one is C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(Cl)s2)c2ccccc21.
What is the InChIKey of (3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The InChIKey is JFGXAMLMALAIMO-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H12ClNO3S/c1-2-9-19-12-6-4-3-5-11(12)17(22,16(19)21)10-13(20)14-7-8-15(18)23-14/h1,3-8,22H,9-10H2/t17-/m0/s1.
What are the key properties of (3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one has a molecular weight of 345.81 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one is sourced from PubChem (CID 2224257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).