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

C17H28N2OS — CID 112541004

IUPAC2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propan-1-ol
SMILESCC(CO)Cc1cc2c(s1)CCCC2N1CCN(C)CC1
InChIInChI=1S/C17H28N2OS/c1-13(12-20)10-14-11-15-16(4-3-5-17(15)21-14)19-8-6-18(2)7-9-19/h11,13,16,20H,3-10,12H2,1-2H3
InChIKeyZBWDEVJAVKVNEZ-UHFFFAOYSA-N
MW308.49 g/mol
LogP2.54
Rot. Bonds4

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

2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propan-1-ol (PubChem CID 112541004) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propan-1-ol.

Molecular Properties

Compound Name2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propan-1-ol
PubChem CID112541004
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propan-1-ol
SMILESCC(CO)Cc1cc2c(s1)CCCC2N1CCN(C)CC1
InChIInChI=1S/C17H28N2OS/c1-13(12-20)10-14-11-15-16(4-3-5-17(15)21-14)19-8-6-18(2)7-9-19/h11,13,16,20H,3-10,12H2,1-2H3
InChIKeyZBWDEVJAVKVNEZ-UHFFFAOYSA-N
XLogP2.54
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 52.54
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]propan-1-ol?
The IUPAC name of 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propan-1-ol (CID 112541004) is 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propan-1-ol.
What is the SMILES notation for 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propan-1-ol?
The canonical SMILES for 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propan-1-ol is CC(CO)Cc1cc2c(s1)CCCC2N1CCN(C)CC1.
What is the InChIKey of 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propan-1-ol?
The InChIKey is ZBWDEVJAVKVNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-13(12-20)10-14-11-15-16(4-3-5-17(15)21-14)19-8-6-18(2)7-9-19/h11,13,16,20H,3-10,12H2,1-2H3.
What are the key properties of 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propan-1-ol?
2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propan-1-ol has a molecular weight of 308.49 g/mol, XLogP of 2.54, 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]propan-1-ol is sourced from PubChem (CID 112541004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).