N-[(2S)-3,3-dimethylbutan-2-yl]-1-benzothiophene-3-carboxamide

C15H19NOS — CID 1246729

IUPACN-[(2S)-3,3-dimethylbutan-2-yl]-1-benzothiophene-3-carboxamide
SMILESC[C@H](NC(=O)c1csc2ccccc12)C(C)(C)C
InChIInChI=1S/C15H19NOS/c1-10(15(2,3)4)16-14(17)12-9-18-13-8-6-5-7-11(12)13/h5-10H,1-4H3,(H,16,17)/t10-/m0/s1
InChIKeyHQMLFVYVRNDTNE-JTQLQIEISA-N
MW261.39 g/mol
LogP4.07
Rot. Bonds2

About N-[(2S)-3,3-dimethylbutan-2-yl]-1-benzothiophene-3-carboxamide

N-[(2S)-3,3-dimethylbutan-2-yl]-1-benzothiophene-3-carboxamide (PubChem CID 1246729) has the molecular formula C15H19NOS and a molecular weight of 261.39 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethylbutan-2-yl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethylbutan-2-yl]-1-benzothiophene-3-carboxamide
PubChem CID1246729
Molecular FormulaC15H19NOS
Molecular Weight261.39 g/mol
Exact Mass261.12
IUPAC NameN-[(2S)-3,3-dimethylbutan-2-yl]-1-benzothiophene-3-carboxamide
SMILESC[C@H](NC(=O)c1csc2ccccc12)C(C)(C)C
InChIInChI=1S/C15H19NOS/c1-10(15(2,3)4)16-14(17)12-9-18-13-8-6-5-7-11(12)13/h5-10H,1-4H3,(H,16,17)/t10-/m0/s1
InChIKeyHQMLFVYVRNDTNE-JTQLQIEISA-N
XLogP4.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(1-benzothiophene-3-carbonylamino)-3-methylbutanoic acid
CID 55012835
N-(3-hydroxy-2-methylbutan-2-yl)-1-benzothiophene-3-carboxamide
CID 115884348
N-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide
CID 114310766
N-[(1S)-1-pyridin-2-ylethyl]-1-benzothiophene-3-carboxamide
CID 25343199
N-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide
CID 82726518
N-[(2S)-2-hydroxypropyl]-1-benzothiophene-3-carboxamide
CID 83030979
N-(1-bromo-2-methylpropan-2-yl)-1-benzothiophene-3-carboxamide
CID 114308191
N-pent-1-yn-3-yl-1-benzothiophene-3-carboxamide
CID 103578886
N-(3,3-dimethylbutan-2-yl)-4,5-dimethylthiophene-3-carboxamide
CID 17217413
N-(3-amino-2-methylpropyl)-1-benzothiophene-3-carboxamide
CID 115271656
2-amino-1-(1-benzothiophen-3-yl)-2-methylpropan-1-one
CID 23618738
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-benzothiophene-3-carboxamide
CID 98272034

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-1-benzothiophene-3-carboxamide (CID 1246729) is N-[(2S)-3,3-dimethylbutan-2-yl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethylbutan-2-yl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethylbutan-2-yl]-1-benzothiophene-3-carboxamide is C[C@H](NC(=O)c1csc2ccccc12)C(C)(C)C.
What is the InChIKey of N-[(2S)-3,3-dimethylbutan-2-yl]-1-benzothiophene-3-carboxamide?
The InChIKey is HQMLFVYVRNDTNE-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19NOS/c1-10(15(2,3)4)16-14(17)12-9-18-13-8-6-5-7-11(12)13/h5-10H,1-4H3,(H,16,17)/t10-/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethylbutan-2-yl]-1-benzothiophene-3-carboxamide?
N-[(2S)-3,3-dimethylbutan-2-yl]-1-benzothiophene-3-carboxamide has a molecular weight of 261.39 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethylbutan-2-yl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1246729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).