2-[2-[(3R)-3-[amino(methyl)amino]pyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C22H29N3O2S — CID 130403092

IUPAC2-[2-[(3R)-3-[amino(methyl)amino]pyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN(N)[C@@H]1CCN(c2ccccc2-c2sc3c(c2C(=O)O)CC(C)(C)CC3)C1
InChIInChI=1S/C22H29N3O2S/c1-22(2)10-8-18-16(12-22)19(21(26)27)20(28-18)15-6-4-5-7-17(15)25-11-9-14(13-25)24(3)23/h4-7,14H,8-13,23H2,1-3H3,(H,26,27)/t14-/m1/s1
InChIKeyXYDAXGIXEYHMPA-CQSZACIVSA-N
MW399.56 g/mol
LogP4.01
Rot. Bonds4

About 2-[2-[(3R)-3-[amino(methyl)amino]pyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[2-[(3R)-3-[amino(methyl)amino]pyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130403092) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-[2-[(3R)-3-[amino(methyl)amino]pyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(3R)-3-[amino(methyl)amino]pyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130403092
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name2-[2-[(3R)-3-[amino(methyl)amino]pyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN(N)[C@@H]1CCN(c2ccccc2-c2sc3c(c2C(=O)O)CC(C)(C)CC3)C1
InChIInChI=1S/C22H29N3O2S/c1-22(2)10-8-18-16(12-22)19(21(26)27)20(28-18)15-6-4-5-7-17(15)25-11-9-14(13-25)24(3)23/h4-7,14H,8-13,23H2,1-3H3,(H,26,27)/t14-/m1/s1
InChIKeyXYDAXGIXEYHMPA-CQSZACIVSA-N
XLogP4.01
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-3-[amino(methyl)amino]pyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[2-[(3R)-3-[amino(methyl)amino]pyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130403092) is 2-[2-[(3R)-3-[amino(methyl)amino]pyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-[(3R)-3-[amino(methyl)amino]pyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-[(3R)-3-[amino(methyl)amino]pyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CN(N)[C@@H]1CCN(c2ccccc2-c2sc3c(c2C(=O)O)CC(C)(C)CC3)C1.
What is the InChIKey of 2-[2-[(3R)-3-[amino(methyl)amino]pyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is XYDAXGIXEYHMPA-CQSZACIVSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-22(2)10-8-18-16(12-22)19(21(26)27)20(28-18)15-6-4-5-7-17(15)25-11-9-14(13-25)24(3)23/h4-7,14H,8-13,23H2,1-3H3,(H,26,27)/t14-/m1/s1.
What are the key properties of 2-[2-[(3R)-3-[amino(methyl)amino]pyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[2-[(3R)-3-[amino(methyl)amino]pyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 399.56 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-3-[amino(methyl)amino]pyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130403092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).