2-[2-(aminomethyl)-4-(prop-2-enylamino)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C21H26N2O2S — CID 130239699

IUPAC2-[2-(aminomethyl)-4-(prop-2-enylamino)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESC=CCNc1ccc(-c2sc3c(c2C(=O)O)CC(C)(C)CC3)c(CN)c1
InChIInChI=1S/C21H26N2O2S/c1-4-9-23-14-5-6-15(13(10-14)12-22)19-18(20(24)25)16-11-21(2,3)8-7-17(16)26-19/h4-6,10,23H,1,7-9,11-12,22H2,2-3H3,(H,24,25)
InChIKeySHECNFPOUCYEOY-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.68
Rot. Bonds6

About 2-[2-(aminomethyl)-4-(prop-2-enylamino)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[2-(aminomethyl)-4-(prop-2-enylamino)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130239699) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-4-(prop-2-enylamino)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(aminomethyl)-4-(prop-2-enylamino)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130239699
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name2-[2-(aminomethyl)-4-(prop-2-enylamino)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESC=CCNc1ccc(-c2sc3c(c2C(=O)O)CC(C)(C)CC3)c(CN)c1
InChIInChI=1S/C21H26N2O2S/c1-4-9-23-14-5-6-15(13(10-14)12-22)19-18(20(24)25)16-11-21(2,3)8-7-17(16)26-19/h4-6,10,23H,1,7-9,11-12,22H2,2-3H3,(H,24,25)
InChIKeySHECNFPOUCYEOY-UHFFFAOYSA-N
XLogP4.68
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-4-(prop-2-enylamino)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[2-(aminomethyl)-4-(prop-2-enylamino)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130239699) is 2-[2-(aminomethyl)-4-(prop-2-enylamino)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-(aminomethyl)-4-(prop-2-enylamino)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-(aminomethyl)-4-(prop-2-enylamino)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is C=CCNc1ccc(-c2sc3c(c2C(=O)O)CC(C)(C)CC3)c(CN)c1.
What is the InChIKey of 2-[2-(aminomethyl)-4-(prop-2-enylamino)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is SHECNFPOUCYEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-4-9-23-14-5-6-15(13(10-14)12-22)19-18(20(24)25)16-11-21(2,3)8-7-17(16)26-19/h4-6,10,23H,1,7-9,11-12,22H2,2-3H3,(H,24,25).
What are the key properties of 2-[2-(aminomethyl)-4-(prop-2-enylamino)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[2-(aminomethyl)-4-(prop-2-enylamino)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 370.52 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-4-(prop-2-enylamino)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130239699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).