2-[1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]cyclobutyl]acetic acid

C16H21NO3S — CID 79844441

IUPAC2-[1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]cyclobutyl]acetic acid
SMILESCC1CCc2sc(C(=O)NC3(CC(=O)O)CCC3)cc2C1
InChIInChI=1S/C16H21NO3S/c1-10-3-4-12-11(7-10)8-13(21-12)15(20)17-16(5-2-6-16)9-14(18)19/h8,10H,2-7,9H2,1H3,(H,17,20)(H,18,19)
InChIKeyWTIDOPLARDHQNU-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.00
Rot. Bonds4

About 2-[1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]cyclobutyl]acetic acid

2-[1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]cyclobutyl]acetic acid (PubChem CID 79844441) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 2-[1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]cyclobutyl]acetic acid
PubChem CID79844441
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name2-[1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]cyclobutyl]acetic acid
SMILESCC1CCc2sc(C(=O)NC3(CC(=O)O)CCC3)cc2C1
InChIInChI=1S/C16H21NO3S/c1-10-3-4-12-11(7-10)8-13(21-12)15(20)17-16(5-2-6-16)9-14(18)19/h8,10H,2-7,9H2,1H3,(H,17,20)(H,18,19)
InChIKeyWTIDOPLARDHQNU-UHFFFAOYSA-N
XLogP3.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]cyclobutyl]acetic acid (CID 79844441) is 2-[1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]cyclobutyl]acetic acid is CC1CCc2sc(C(=O)NC3(CC(=O)O)CCC3)cc2C1.
What is the InChIKey of 2-[1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]cyclobutyl]acetic acid?
The InChIKey is WTIDOPLARDHQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-10-3-4-12-11(7-10)8-13(21-12)15(20)17-16(5-2-6-16)9-14(18)19/h8,10H,2-7,9H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 2-[1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]cyclobutyl]acetic acid?
2-[1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]cyclobutyl]acetic acid has a molecular weight of 307.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]cyclobutyl]acetic acid is sourced from PubChem (CID 79844441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).