N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-methylthiophene-2-carboxamide

C13H21NO2S — CID 95984590

IUPACN-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)NCC[C@H](O)C(C)(C)C)c1
InChIInChI=1S/C13H21NO2S/c1-9-7-10(17-8-9)12(16)14-6-5-11(15)13(2,3)4/h7-8,11,15H,5-6H2,1-4H3,(H,14,16)/t11-/m0/s1
InChIKeyFKKICKBDKCVBBW-NSHDSACASA-N
MW255.38 g/mol
LogP2.58
Rot. Bonds4

About N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-methylthiophene-2-carboxamide

N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-methylthiophene-2-carboxamide (PubChem CID 95984590) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-methylthiophene-2-carboxamide
PubChem CID95984590
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)NCC[C@H](O)C(C)(C)C)c1
InChIInChI=1S/C13H21NO2S/c1-9-7-10(17-8-9)12(16)14-6-5-11(15)13(2,3)4/h7-8,11,15H,5-6H2,1-4H3,(H,14,16)/t11-/m0/s1
InChIKeyFKKICKBDKCVBBW-NSHDSACASA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-methylthiophene-2-carboxamide?
The IUPAC name of N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-methylthiophene-2-carboxamide (CID 95984590) is N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-methylthiophene-2-carboxamide is Cc1csc(C(=O)NCC[C@H](O)C(C)(C)C)c1.
What is the InChIKey of N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-methylthiophene-2-carboxamide?
The InChIKey is FKKICKBDKCVBBW-NSHDSACASA-N. The full InChI is InChI=1S/C13H21NO2S/c1-9-7-10(17-8-9)12(16)14-6-5-11(15)13(2,3)4/h7-8,11,15H,5-6H2,1-4H3,(H,14,16)/t11-/m0/s1.
What are the key properties of N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-methylthiophene-2-carboxamide?
N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-methylthiophene-2-carboxamide has a molecular weight of 255.38 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 95984590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).