2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanoic acid

C17H26N2O2S — CID 83985760

IUPAC2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanoic acid
SMILESCC(Cc1cc2c(s1)CCCC2N1CCN(C)CC1)C(=O)O
InChIInChI=1S/C17H26N2O2S/c1-12(17(20)21)10-13-11-14-15(4-3-5-16(14)22-13)19-8-6-18(2)7-9-19/h11-12,15H,3-10H2,1-2H3,(H,20,21)
InChIKeyNZRAJGNGWOAZIB-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.64
Rot. Bonds4

About 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanoic acid

2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanoic acid (PubChem CID 83985760) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanoic acid
PubChem CID83985760
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanoic acid
SMILESCC(Cc1cc2c(s1)CCCC2N1CCN(C)CC1)C(=O)O
InChIInChI=1S/C17H26N2O2S/c1-12(17(20)21)10-13-11-14-15(4-3-5-16(14)22-13)19-8-6-18(2)7-9-19/h11-12,15H,3-10H2,1-2H3,(H,20,21)
InChIKeyNZRAJGNGWOAZIB-UHFFFAOYSA-N
XLogP2.64
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanoic acid (CID 83985760) is 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanoic acid is CC(Cc1cc2c(s1)CCCC2N1CCN(C)CC1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanoic acid?
The InChIKey is NZRAJGNGWOAZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-12(17(20)21)10-13-11-14-15(4-3-5-16(14)22-13)19-8-6-18(2)7-9-19/h11-12,15H,3-10H2,1-2H3,(H,20,21).
What are the key properties of 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanoic acid?
2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanoic acid has a molecular weight of 322.47 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanoic acid is sourced from PubChem (CID 83985760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).