(4S)-4-(1-benzothiophen-5-ylmethylamino)-2-methylpentan-2-ol

C15H21NOS — CID 95124233

IUPAC(4S)-4-(1-benzothiophen-5-ylmethylamino)-2-methylpentan-2-ol
SMILESC[C@@H](CC(C)(C)O)NCc1ccc2sccc2c1
InChIInChI=1S/C15H21NOS/c1-11(9-15(2,3)17)16-10-12-4-5-14-13(8-12)6-7-18-14/h4-8,11,16-17H,9-10H2,1-3H3/t11-/m0/s1
InChIKeyDOVGERRRQXHTKC-NSHDSACASA-N
MW263.41 g/mol
LogP3.54
Rot. Bonds5

About (4S)-4-(1-benzothiophen-5-ylmethylamino)-2-methylpentan-2-ol

(4S)-4-(1-benzothiophen-5-ylmethylamino)-2-methylpentan-2-ol (PubChem CID 95124233) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is (4S)-4-(1-benzothiophen-5-ylmethylamino)-2-methylpentan-2-ol.

Molecular Properties

Compound Name(4S)-4-(1-benzothiophen-5-ylmethylamino)-2-methylpentan-2-ol
PubChem CID95124233
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name(4S)-4-(1-benzothiophen-5-ylmethylamino)-2-methylpentan-2-ol
SMILESC[C@@H](CC(C)(C)O)NCc1ccc2sccc2c1
InChIInChI=1S/C15H21NOS/c1-11(9-15(2,3)17)16-10-12-4-5-14-13(8-12)6-7-18-14/h4-8,11,16-17H,9-10H2,1-3H3/t11-/m0/s1
InChIKeyDOVGERRRQXHTKC-NSHDSACASA-N
XLogP3.54
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzothiophen-5-yl)-2-methylpropan-2-amine
CID 124505719
5-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]-1-benzothiophene
CID 131900878
1-[2-(1-benzothiophen-5-yl)ethoxy]-N-methylpropan-2-amine
CID 141030590
(2R)-1-(1-benzothiophen-5-ylamino)propan-2-ol
CID 106932216
4-[(1-benzothiophen-5-ylamino)methyl]phenol
CID 43687694
N-(1-benzothiophen-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 131922995
5-(ethoxymethyl)-1-benzothiophene
CID 102099380
2-[(1S)-1-acetamido-2-methylpropyl]-N-(1-benzothiophen-5-ylmethyl)-1,3-oxazole-4-carboxamide
CID 171913662
N-[(3-propan-2-yloxyphenyl)methyl]-1-benzothiophen-5-amine
CID 63433990
(2R)-2-(thieno[3,2-b]pyridin-6-ylmethylamino)propan-1-ol
CID 103848216
N-(2-acetamidophenyl)-2-(1-benzothiophen-5-ylmethylamino)acetamide
CID 50973532
2-(aminomethyl)-N-(1-benzothiophen-5-yl)-4,4-dimethylpentanamide
CID 107471323

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1-benzothiophen-5-ylmethylamino)-2-methylpentan-2-ol?
The IUPAC name of (4S)-4-(1-benzothiophen-5-ylmethylamino)-2-methylpentan-2-ol (CID 95124233) is (4S)-4-(1-benzothiophen-5-ylmethylamino)-2-methylpentan-2-ol.
What is the SMILES notation for (4S)-4-(1-benzothiophen-5-ylmethylamino)-2-methylpentan-2-ol?
The canonical SMILES for (4S)-4-(1-benzothiophen-5-ylmethylamino)-2-methylpentan-2-ol is C[C@@H](CC(C)(C)O)NCc1ccc2sccc2c1.
What is the InChIKey of (4S)-4-(1-benzothiophen-5-ylmethylamino)-2-methylpentan-2-ol?
The InChIKey is DOVGERRRQXHTKC-NSHDSACASA-N. The full InChI is InChI=1S/C15H21NOS/c1-11(9-15(2,3)17)16-10-12-4-5-14-13(8-12)6-7-18-14/h4-8,11,16-17H,9-10H2,1-3H3/t11-/m0/s1.
What are the key properties of (4S)-4-(1-benzothiophen-5-ylmethylamino)-2-methylpentan-2-ol?
(4S)-4-(1-benzothiophen-5-ylmethylamino)-2-methylpentan-2-ol has a molecular weight of 263.41 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1-benzothiophen-5-ylmethylamino)-2-methylpentan-2-ol is sourced from PubChem (CID 95124233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).