(2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidine-2-carboxylic acid

C19H23NO2S2 — CID 11653425

IUPAC(2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccsc1C(=CCCN1CCC[C@H]1C(=O)O)c1sccc1C
InChIInChI=1S/C19H23NO2S2/c1-13-7-11-23-17(13)15(18-14(2)8-12-24-18)5-3-9-20-10-4-6-16(20)19(21)22/h5,7-8,11-12,16H,3-4,6,9-10H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyXBTCVKGYDAMJGM-INIZCTEOSA-N
MW361.53 g/mol
LogP4.80
Rot. Bonds6

About (2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidine-2-carboxylic acid (PubChem CID 11653425) has the molecular formula C19H23NO2S2 and a molecular weight of 361.53 g/mol. Its IUPAC name is (2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidine-2-carboxylic acid
PubChem CID11653425
Molecular FormulaC19H23NO2S2
Molecular Weight361.53 g/mol
Exact Mass361.12
IUPAC Name(2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccsc1C(=CCCN1CCC[C@H]1C(=O)O)c1sccc1C
InChIInChI=1S/C19H23NO2S2/c1-13-7-11-23-17(13)15(18-14(2)8-12-24-18)5-3-9-20-10-4-6-16(20)19(21)22/h5,7-8,11-12,16H,3-4,6,9-10H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyXBTCVKGYDAMJGM-INIZCTEOSA-N
XLogP4.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidine-2-carboxylic acid (CID 11653425) is (2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidine-2-carboxylic acid is Cc1ccsc1C(=CCCN1CCC[C@H]1C(=O)O)c1sccc1C.
What is the InChIKey of (2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XBTCVKGYDAMJGM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23NO2S2/c1-13-7-11-23-17(13)15(18-14(2)8-12-24-18)5-3-9-20-10-4-6-16(20)19(21)22/h5,7-8,11-12,16H,3-4,6,9-10H2,1-2H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidine-2-carboxylic acid has a molecular weight of 361.53 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11653425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).