4-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]pentanoic acid

C16H23NO3S — CID 62041564

IUPAC4-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]pentanoic acid
SMILESCC1CCc2c(C(=O)NC(C)(C)CCC(=O)O)csc2C1
InChIInChI=1S/C16H23NO3S/c1-10-4-5-11-12(9-21-13(11)8-10)15(20)17-16(2,3)7-6-14(18)19/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyYCVIRDXDVRNPOF-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.25
Rot. Bonds5

About 4-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]pentanoic acid

4-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]pentanoic acid (PubChem CID 62041564) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]pentanoic acid
PubChem CID62041564
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name4-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]pentanoic acid
SMILESCC1CCc2c(C(=O)NC(C)(C)CCC(=O)O)csc2C1
InChIInChI=1S/C16H23NO3S/c1-10-4-5-11-12(9-21-13(11)8-10)15(20)17-16(2,3)7-6-14(18)19/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyYCVIRDXDVRNPOF-UHFFFAOYSA-N
XLogP3.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]pentanoic acid (CID 62041564) is 4-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]pentanoic acid is CC1CCc2c(C(=O)NC(C)(C)CCC(=O)O)csc2C1.
What is the InChIKey of 4-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]pentanoic acid?
The InChIKey is YCVIRDXDVRNPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-10-4-5-11-12(9-21-13(11)8-10)15(20)17-16(2,3)7-6-14(18)19/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 4-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]pentanoic acid?
4-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]pentanoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 62041564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).