(3R,4S)-N-(1-benzothiophen-5-ylmethyl)-4-(butanoylamino)-1,1-dioxothiolane-3-carboxamide

C18H22N2O4S2 — CID 166432971

IUPAC(3R,4S)-N-(1-benzothiophen-5-ylmethyl)-4-(butanoylamino)-1,1-dioxothiolane-3-carboxamide
SMILESCCCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1C(=O)NCc1ccc2sccc2c1
InChIInChI=1S/C18H22N2O4S2/c1-2-3-17(21)20-15-11-26(23,24)10-14(15)18(22)19-9-12-4-5-16-13(8-12)6-7-25-16/h4-8,14-15H,2-3,9-11H2,1H3,(H,19,22)(H,20,21)/t14-,15-/m1/s1
InChIKeyCXMQIRRCJSWQAP-HUUCEWRRSA-N
MW394.52 g/mol
LogP1.85
Rot. Bonds6

About (3R,4S)-N-(1-benzothiophen-5-ylmethyl)-4-(butanoylamino)-1,1-dioxothiolane-3-carboxamide

(3R,4S)-N-(1-benzothiophen-5-ylmethyl)-4-(butanoylamino)-1,1-dioxothiolane-3-carboxamide (PubChem CID 166432971) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (3R,4S)-N-(1-benzothiophen-5-ylmethyl)-4-(butanoylamino)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(1-benzothiophen-5-ylmethyl)-4-(butanoylamino)-1,1-dioxothiolane-3-carboxamide
PubChem CID166432971
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name(3R,4S)-N-(1-benzothiophen-5-ylmethyl)-4-(butanoylamino)-1,1-dioxothiolane-3-carboxamide
SMILESCCCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1C(=O)NCc1ccc2sccc2c1
InChIInChI=1S/C18H22N2O4S2/c1-2-3-17(21)20-15-11-26(23,24)10-14(15)18(22)19-9-12-4-5-16-13(8-12)6-7-25-16/h4-8,14-15H,2-3,9-11H2,1H3,(H,19,22)(H,20,21)/t14-,15-/m1/s1
InChIKeyCXMQIRRCJSWQAP-HUUCEWRRSA-N
XLogP1.85
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(1-benzothiophen-5-ylmethyl)-1,4-dioxane-2-carboxamide
CID 125143390
N-(1-benzothiophen-5-ylmethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxamide
CID 129009406
3-[1-benzothiophen-5-ylmethylcarbamoyl(methyl)amino]propanoic acid
CID 122014671
N-(1-benzothiophen-5-ylmethyl)-3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanamide
CID 131894725
N-(1-benzothiophen-5-ylmethyl)-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
CID 74230305
N-(1-benzothiophen-5-ylmethyl)-2-[(2S)-morpholin-2-yl]acetamide
CID 99940782
4-(1-benzothiophen-5-ylmethylcarbamoylamino)butanoic acid
CID 122014668
N-(1-benzothiophen-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 131922995
S-methyl N-(1-benzothiophen-6-ylmethyl)carbamothioate
CID 163420802
N-(2-acetamidophenyl)-2-(1-benzothiophen-5-ylmethylamino)acetamide
CID 50973532
(4S)-4-(1-benzothiophen-5-ylmethylamino)-2-methylpentan-2-ol
CID 95124233
(3R)-N-(1-benzothiophen-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 26333823

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(1-benzothiophen-5-ylmethyl)-4-(butanoylamino)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3R,4S)-N-(1-benzothiophen-5-ylmethyl)-4-(butanoylamino)-1,1-dioxothiolane-3-carboxamide (CID 166432971) is (3R,4S)-N-(1-benzothiophen-5-ylmethyl)-4-(butanoylamino)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-(1-benzothiophen-5-ylmethyl)-4-(butanoylamino)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3R,4S)-N-(1-benzothiophen-5-ylmethyl)-4-(butanoylamino)-1,1-dioxothiolane-3-carboxamide is CCCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1C(=O)NCc1ccc2sccc2c1.
What is the InChIKey of (3R,4S)-N-(1-benzothiophen-5-ylmethyl)-4-(butanoylamino)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is CXMQIRRCJSWQAP-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-2-3-17(21)20-15-11-26(23,24)10-14(15)18(22)19-9-12-4-5-16-13(8-12)6-7-25-16/h4-8,14-15H,2-3,9-11H2,1H3,(H,19,22)(H,20,21)/t14-,15-/m1/s1.
What are the key properties of (3R,4S)-N-(1-benzothiophen-5-ylmethyl)-4-(butanoylamino)-1,1-dioxothiolane-3-carboxamide?
(3R,4S)-N-(1-benzothiophen-5-ylmethyl)-4-(butanoylamino)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(1-benzothiophen-5-ylmethyl)-4-(butanoylamino)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 166432971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).