1-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-2-methylpropan-1-ol

C17H21NOS — CID 79220980

IUPAC1-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-2-methylpropan-1-ol
SMILESCC(C)C(O)c1ccn(CC2CSc3ccccc32)c1
InChIInChI=1S/C17H21NOS/c1-12(2)17(19)13-7-8-18(9-13)10-14-11-20-16-6-4-3-5-15(14)16/h3-9,12,14,17,19H,10-11H2,1-2H3
InChIKeyQFUFZFZBOGDUOV-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.07
Rot. Bonds4

About 1-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-2-methylpropan-1-ol

1-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-2-methylpropan-1-ol (PubChem CID 79220980) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-2-methylpropan-1-ol
PubChem CID79220980
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name1-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-2-methylpropan-1-ol
SMILESCC(C)C(O)c1ccn(CC2CSc3ccccc32)c1
InChIInChI=1S/C17H21NOS/c1-12(2)17(19)13-7-8-18(9-13)10-14-11-20-16-6-4-3-5-15(14)16/h3-9,12,14,17,19H,10-11H2,1-2H3
InChIKeyQFUFZFZBOGDUOV-UHFFFAOYSA-N
XLogP4.07
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-2-methylpropan-1-ol?
The IUPAC name of 1-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-2-methylpropan-1-ol (CID 79220980) is 1-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 1-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-2-methylpropan-1-ol?
The canonical SMILES for 1-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-2-methylpropan-1-ol is CC(C)C(O)c1ccn(CC2CSc3ccccc32)c1.
What is the InChIKey of 1-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-2-methylpropan-1-ol?
The InChIKey is QFUFZFZBOGDUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-12(2)17(19)13-7-8-18(9-13)10-14-11-20-16-6-4-3-5-15(14)16/h3-9,12,14,17,19H,10-11H2,1-2H3.
What are the key properties of 1-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-2-methylpropan-1-ol?
1-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-2-methylpropan-1-ol has a molecular weight of 287.43 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 79220980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).