(4S)-4-methyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C14H15NO2S — CID 42579957

IUPAC(4S)-4-methyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESC[C@H]1CCCc2sc(-n3cccc3)c(C(=O)O)c21
InChIInChI=1S/C14H15NO2S/c1-9-5-4-6-10-11(9)12(14(16)17)13(18-10)15-7-2-3-8-15/h2-3,7-9H,4-6H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeySGXDYJWYZLBRPH-VIFPVBQESA-N
MW261.35 g/mol
LogP3.68
Rot. Bonds2

About (4S)-4-methyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

(4S)-4-methyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 42579957) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is (4S)-4-methyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-methyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID42579957
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name(4S)-4-methyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESC[C@H]1CCCc2sc(-n3cccc3)c(C(=O)O)c21
InChIInChI=1S/C14H15NO2S/c1-9-5-4-6-10-11(9)12(14(16)17)13(18-10)15-7-2-3-8-15/h2-3,7-9H,4-6H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeySGXDYJWYZLBRPH-VIFPVBQESA-N
XLogP3.68
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of (4S)-4-methyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 42579957) is (4S)-4-methyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for (4S)-4-methyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for (4S)-4-methyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is C[C@H]1CCCc2sc(-n3cccc3)c(C(=O)O)c21.
What is the InChIKey of (4S)-4-methyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is SGXDYJWYZLBRPH-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15NO2S/c1-9-5-4-6-10-11(9)12(14(16)17)13(18-10)15-7-2-3-8-15/h2-3,7-9H,4-6H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (4S)-4-methyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
(4S)-4-methyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 261.35 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 42579957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).