methyl (2R,3R)-2-(2-cyanoethyl)-3-hydroxy-3-thiophen-2-yl-1H-indene-2-carboxylate

C18H17NO3S — CID 11336392

IUPACmethyl (2R,3R)-2-(2-cyanoethyl)-3-hydroxy-3-thiophen-2-yl-1H-indene-2-carboxylate
SMILESCOC(=O)[C@]1(CCC#N)Cc2ccccc2[C@]1(O)c1cccs1
InChIInChI=1S/C18H17NO3S/c1-22-16(20)17(9-5-10-19)12-13-6-2-3-7-14(13)18(17,21)15-8-4-11-23-15/h2-4,6-8,11,21H,5,9,12H2,1H3/t17-,18-/m0/s1
InChIKeyKSNCHCMRLTUPGM-ROUUACIJSA-N
MW327.41 g/mol
LogP3.00
Rot. Bonds4

About methyl (2R,3R)-2-(2-cyanoethyl)-3-hydroxy-3-thiophen-2-yl-1H-indene-2-carboxylate

methyl (2R,3R)-2-(2-cyanoethyl)-3-hydroxy-3-thiophen-2-yl-1H-indene-2-carboxylate (PubChem CID 11336392) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is methyl (2R,3R)-2-(2-cyanoethyl)-3-hydroxy-3-thiophen-2-yl-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-(2-cyanoethyl)-3-hydroxy-3-thiophen-2-yl-1H-indene-2-carboxylate
PubChem CID11336392
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Namemethyl (2R,3R)-2-(2-cyanoethyl)-3-hydroxy-3-thiophen-2-yl-1H-indene-2-carboxylate
SMILESCOC(=O)[C@]1(CCC#N)Cc2ccccc2[C@]1(O)c1cccs1
InChIInChI=1S/C18H17NO3S/c1-22-16(20)17(9-5-10-19)12-13-6-2-3-7-14(13)18(17,21)15-8-4-11-23-15/h2-4,6-8,11,21H,5,9,12H2,1H3/t17-,18-/m0/s1
InChIKeyKSNCHCMRLTUPGM-ROUUACIJSA-N
XLogP3.00
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-(2-cyanoethyl)-3-hydroxy-3-thiophen-2-yl-1H-indene-2-carboxylate?
The IUPAC name of methyl (2R,3R)-2-(2-cyanoethyl)-3-hydroxy-3-thiophen-2-yl-1H-indene-2-carboxylate (CID 11336392) is methyl (2R,3R)-2-(2-cyanoethyl)-3-hydroxy-3-thiophen-2-yl-1H-indene-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-2-(2-cyanoethyl)-3-hydroxy-3-thiophen-2-yl-1H-indene-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-2-(2-cyanoethyl)-3-hydroxy-3-thiophen-2-yl-1H-indene-2-carboxylate is COC(=O)[C@]1(CCC#N)Cc2ccccc2[C@]1(O)c1cccs1.
What is the InChIKey of methyl (2R,3R)-2-(2-cyanoethyl)-3-hydroxy-3-thiophen-2-yl-1H-indene-2-carboxylate?
The InChIKey is KSNCHCMRLTUPGM-ROUUACIJSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-22-16(20)17(9-5-10-19)12-13-6-2-3-7-14(13)18(17,21)15-8-4-11-23-15/h2-4,6-8,11,21H,5,9,12H2,1H3/t17-,18-/m0/s1.
What are the key properties of methyl (2R,3R)-2-(2-cyanoethyl)-3-hydroxy-3-thiophen-2-yl-1H-indene-2-carboxylate?
methyl (2R,3R)-2-(2-cyanoethyl)-3-hydroxy-3-thiophen-2-yl-1H-indene-2-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-(2-cyanoethyl)-3-hydroxy-3-thiophen-2-yl-1H-indene-2-carboxylate is sourced from PubChem (CID 11336392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).