(2S)-2-butoxy-N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]propanamide

C15H21NO4S — CID 95771982

IUPAC(2S)-2-butoxy-N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]propanamide
SMILESCCCCO[C@@H](C)C(=O)N[C@@H]1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H21NO4S/c1-3-4-9-20-11(2)15(17)16-13-10-21(18,19)14-8-6-5-7-12(13)14/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,16,17)/t11-,13+/m0/s1
InChIKeyIGDLKGDZHCOBMM-WCQYABFASA-N
MW311.40 g/mol
LogP1.84
Rot. Bonds6

About (2S)-2-butoxy-N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]propanamide

(2S)-2-butoxy-N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]propanamide (PubChem CID 95771982) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (2S)-2-butoxy-N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-butoxy-N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]propanamide
PubChem CID95771982
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(2S)-2-butoxy-N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]propanamide
SMILESCCCCO[C@@H](C)C(=O)N[C@@H]1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H21NO4S/c1-3-4-9-20-11(2)15(17)16-13-10-21(18,19)14-8-6-5-7-12(13)14/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,16,17)/t11-,13+/m0/s1
InChIKeyIGDLKGDZHCOBMM-WCQYABFASA-N
XLogP1.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 115567312
2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanoic acid
CID 43638679
N-hexan-3-yl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 55033645
N-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43590922
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methyl-2-(2-methylpropyl)-1,3-oxazole-5-carboxamide
CID 119046688
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol
CID 66057899
3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-2-one
CID 79428432
(2R)-2-(2-ethoxyethoxy)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95282629
2-[2-(2-butoxypropanoylamino)phenyl]acetic acid
CID 119218365
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-(furan-2-ylmethyl)urea
CID 75377793
3-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-1-(4-fluorophenyl)-1-methylurea
CID 99831705
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-methylbutanoic acid
CID 61129701

Frequently Asked Questions

What is the IUPAC name of (2S)-2-butoxy-N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]propanamide?
The IUPAC name of (2S)-2-butoxy-N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]propanamide (CID 95771982) is (2S)-2-butoxy-N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]propanamide.
What is the SMILES notation for (2S)-2-butoxy-N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]propanamide?
The canonical SMILES for (2S)-2-butoxy-N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]propanamide is CCCCO[C@@H](C)C(=O)N[C@@H]1CS(=O)(=O)c2ccccc21.
What is the InChIKey of (2S)-2-butoxy-N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]propanamide?
The InChIKey is IGDLKGDZHCOBMM-WCQYABFASA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-4-9-20-11(2)15(17)16-13-10-21(18,19)14-8-6-5-7-12(13)14/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,16,17)/t11-,13+/m0/s1.
What are the key properties of (2S)-2-butoxy-N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]propanamide?
(2S)-2-butoxy-N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]propanamide has a molecular weight of 311.40 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-butoxy-N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]propanamide is sourced from PubChem (CID 95771982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).