N-[(2R)-1-hydroxybutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C13H19NO2S — CID 93041473

IUPACN-[(2R)-1-hydroxybutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC[C@H](CO)NC(=O)c1csc2c1CCCC2
InChIInChI=1S/C13H19NO2S/c1-2-9(7-15)14-13(16)11-8-17-12-6-4-3-5-10(11)12/h8-9,15H,2-7H2,1H3,(H,14,16)/t9-/m1/s1
InChIKeyKGKHZKMBMJVAID-SECBINFHSA-N
MW253.37 g/mol
LogP2.13
Rot. Bonds4

About N-[(2R)-1-hydroxybutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[(2R)-1-hydroxybutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 93041473) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-[(2R)-1-hydroxybutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxybutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID93041473
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-[(2R)-1-hydroxybutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC[C@H](CO)NC(=O)c1csc2c1CCCC2
InChIInChI=1S/C13H19NO2S/c1-2-9(7-15)14-13(16)11-8-17-12-6-4-3-5-10(11)12/h8-9,15H,2-7H2,1H3,(H,14,16)/t9-/m1/s1
InChIKeyKGKHZKMBMJVAID-SECBINFHSA-N
XLogP2.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43394066
(2R)-3-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)propanoic acid
CID 119367338
N-(1-hydroxybutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43390395
N-[1-(furan-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18110366
N-(3-propylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881787
N-(6-hydroxyhexyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 103919597
N-(1-pyrazin-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 91790811
N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18863092
N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881775
2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid
CID 104682041
3-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-2-methylpropanoic acid
CID 86782777
N-(2-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6622965

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxybutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(2R)-1-hydroxybutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 93041473) is N-[(2R)-1-hydroxybutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(2R)-1-hydroxybutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(2R)-1-hydroxybutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC[C@H](CO)NC(=O)c1csc2c1CCCC2.
What is the InChIKey of N-[(2R)-1-hydroxybutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KGKHZKMBMJVAID-SECBINFHSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-9(7-15)14-13(16)11-8-17-12-6-4-3-5-10(11)12/h8-9,15H,2-7H2,1H3,(H,14,16)/t9-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxybutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[(2R)-1-hydroxybutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 253.37 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxybutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 93041473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).