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

C16H21NO3S — CID 145031116

IUPAC2-[5-(aminomethyl)-2,3-dihydrofuran-3-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(C3C=C(CN)OC3)c(C(=O)O)c2C1
InChIInChI=1S/C16H21NO3S/c1-16(2)4-3-12-11(6-16)13(15(18)19)14(21-12)9-5-10(7-17)20-8-9/h5,9H,3-4,6-8,17H2,1-2H3,(H,18,19)
InChIKeyLWOSBMZFUCPSEZ-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.92
Rot. Bonds3

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

2-[5-(aminomethyl)-2,3-dihydrofuran-3-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 145031116) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-2,3-dihydrofuran-3-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[5-(aminomethyl)-2,3-dihydrofuran-3-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID145031116
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name2-[5-(aminomethyl)-2,3-dihydrofuran-3-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(C3C=C(CN)OC3)c(C(=O)O)c2C1
InChIInChI=1S/C16H21NO3S/c1-16(2)4-3-12-11(6-16)13(15(18)19)14(21-12)9-5-10(7-17)20-8-9/h5,9H,3-4,6-8,17H2,1-2H3,(H,18,19)
InChIKeyLWOSBMZFUCPSEZ-UHFFFAOYSA-N
XLogP2.92
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-2,3-dihydrofuran-3-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[5-(aminomethyl)-2,3-dihydrofuran-3-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 145031116) is 2-[5-(aminomethyl)-2,3-dihydrofuran-3-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[5-(aminomethyl)-2,3-dihydrofuran-3-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[5-(aminomethyl)-2,3-dihydrofuran-3-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CCc2sc(C3C=C(CN)OC3)c(C(=O)O)c2C1.
What is the InChIKey of 2-[5-(aminomethyl)-2,3-dihydrofuran-3-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is LWOSBMZFUCPSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-16(2)4-3-12-11(6-16)13(15(18)19)14(21-12)9-5-10(7-17)20-8-9/h5,9H,3-4,6-8,17H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-(aminomethyl)-2,3-dihydrofuran-3-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[5-(aminomethyl)-2,3-dihydrofuran-3-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 307.42 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-2,3-dihydrofuran-3-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 145031116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).