(3S,4S)-1-[(2-methoxycarbonyl-1-benzothiophen-3-yl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid

C16H17NO6S2 — CID 122104006

IUPAC(3S,4S)-1-[(2-methoxycarbonyl-1-benzothiophen-3-yl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C16H17NO6S2/c1-9-7-17(8-11(9)15(18)19)25(21,22)14-10-5-3-4-6-12(10)24-13(14)16(20)23-2/h3-6,9,11H,7-8H2,1-2H3,(H,18,19)/t9-,11-/m1/s1
InChIKeyAHFIPWAOFPKPPY-MWLCHTKSSA-N
MW383.45 g/mol
LogP2.03
Rot. Bonds4

About (3S,4S)-1-[(2-methoxycarbonyl-1-benzothiophen-3-yl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[(2-methoxycarbonyl-1-benzothiophen-3-yl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122104006) has the molecular formula C16H17NO6S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is (3S,4S)-1-[(2-methoxycarbonyl-1-benzothiophen-3-yl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-methoxycarbonyl-1-benzothiophen-3-yl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122104006
Molecular FormulaC16H17NO6S2
Molecular Weight383.45 g/mol
Exact Mass383.05
IUPAC Name(3S,4S)-1-[(2-methoxycarbonyl-1-benzothiophen-3-yl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C16H17NO6S2/c1-9-7-17(8-11(9)15(18)19)25(21,22)14-10-5-3-4-6-12(10)24-13(14)16(20)23-2/h3-6,9,11H,7-8H2,1-2H3,(H,18,19)/t9-,11-/m1/s1
InChIKeyAHFIPWAOFPKPPY-MWLCHTKSSA-N
XLogP2.03
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-methoxycarbonyl-1-benzothiophen-3-yl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-methoxycarbonyl-1-benzothiophen-3-yl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid (CID 122104006) is (3S,4S)-1-[(2-methoxycarbonyl-1-benzothiophen-3-yl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-methoxycarbonyl-1-benzothiophen-3-yl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-methoxycarbonyl-1-benzothiophen-3-yl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid is COC(=O)c1sc2ccccc2c1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[(2-methoxycarbonyl-1-benzothiophen-3-yl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is AHFIPWAOFPKPPY-MWLCHTKSSA-N. The full InChI is InChI=1S/C16H17NO6S2/c1-9-7-17(8-11(9)15(18)19)25(21,22)14-10-5-3-4-6-12(10)24-13(14)16(20)23-2/h3-6,9,11H,7-8H2,1-2H3,(H,18,19)/t9-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[(2-methoxycarbonyl-1-benzothiophen-3-yl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2-methoxycarbonyl-1-benzothiophen-3-yl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-methoxycarbonyl-1-benzothiophen-3-yl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122104006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).