(3aS,6aR)-N-(5-methyl-1-thiophen-2-ylhexan-3-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxamide;sulfane

C18H28N2O3S2 — CID 159787810

IUPAC(3aS,6aR)-N-(5-methyl-1-thiophen-2-ylhexan-3-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxamide;sulfane
SMILESCC(C)CC(CCc1cccs1)NC(=O)N1CC[C@H]2OCC(=O)[C@H]21.S
InChIInChI=1S/C18H26N2O3S.H2S/c1-12(2)10-13(5-6-14-4-3-9-24-14)19-18(22)20-8-7-16-17(20)15(21)11-23-16;/h3-4,9,12-13,16-17H,5-8,10-11H2,1-2H3,(H,19,22);1H2/t13?,16-,17-;/m1./s1
InChIKeyNIEHUXMRMRMXAU-PUERSNBZSA-N
MW384.57 g/mol
LogP2.96
Rot. Bonds6

About (3aS,6aR)-N-(5-methyl-1-thiophen-2-ylhexan-3-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxamide;sulfane

(3aS,6aR)-N-(5-methyl-1-thiophen-2-ylhexan-3-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxamide;sulfane (PubChem CID 159787810) has the molecular formula C18H28N2O3S2 and a molecular weight of 384.57 g/mol. Its IUPAC name is (3aS,6aR)-N-(5-methyl-1-thiophen-2-ylhexan-3-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxamide;sulfane.

Molecular Properties

Compound Name(3aS,6aR)-N-(5-methyl-1-thiophen-2-ylhexan-3-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxamide;sulfane
PubChem CID159787810
Molecular FormulaC18H28N2O3S2
Molecular Weight384.57 g/mol
Exact Mass384.15
IUPAC Name(3aS,6aR)-N-(5-methyl-1-thiophen-2-ylhexan-3-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxamide;sulfane
SMILESCC(C)CC(CCc1cccs1)NC(=O)N1CC[C@H]2OCC(=O)[C@H]21.S
InChIInChI=1S/C18H26N2O3S.H2S/c1-12(2)10-13(5-6-14-4-3-9-24-14)19-18(22)20-8-7-16-17(20)15(21)11-23-16;/h3-4,9,12-13,16-17H,5-8,10-11H2,1-2H3,(H,19,22);1H2/t13?,16-,17-;/m1./s1
InChIKeyNIEHUXMRMRMXAU-PUERSNBZSA-N
XLogP2.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-N-(5-methyl-1-thiophen-2-ylhexan-3-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxamide;sulfane with MolForge

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Related Compounds

4-(dimethylamino)-N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-thiophen-2-ylpropan-2-yl]benzamide
CID 69375247
N-[(2S)-4-methyl-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentan-2-yl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 69047909
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]thiophene-3-carboxamide
CID 163431387
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-bromobenzamide;methane;sulfane
CID 159738345
4-methoxy-N-[4-methyl-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentan-2-yl]benzamide
CID 69373523
N-[4-methyl-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentan-2-yl]-6-phenylpyridine-3-carboxamide
CID 69050177
N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentan-2-yl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 69049062
N-[4-methyl-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentan-2-yl]-4-pyridin-3-ylthiophene-2-carboxamide
CID 91054975
N-[3-methyl-5-oxo-5-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentyl]-2-phenylacetamide
CID 69049697
4-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-methylpentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one
CID 69051130
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide
CID 68682366
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 59791716

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-(5-methyl-1-thiophen-2-ylhexan-3-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxamide;sulfane?
The IUPAC name of (3aS,6aR)-N-(5-methyl-1-thiophen-2-ylhexan-3-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxamide;sulfane (CID 159787810) is (3aS,6aR)-N-(5-methyl-1-thiophen-2-ylhexan-3-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxamide;sulfane.
What is the SMILES notation for (3aS,6aR)-N-(5-methyl-1-thiophen-2-ylhexan-3-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxamide;sulfane?
The canonical SMILES for (3aS,6aR)-N-(5-methyl-1-thiophen-2-ylhexan-3-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxamide;sulfane is CC(C)CC(CCc1cccs1)NC(=O)N1CC[C@H]2OCC(=O)[C@H]21.S.
What is the InChIKey of (3aS,6aR)-N-(5-methyl-1-thiophen-2-ylhexan-3-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxamide;sulfane?
The InChIKey is NIEHUXMRMRMXAU-PUERSNBZSA-N. The full InChI is InChI=1S/C18H26N2O3S.H2S/c1-12(2)10-13(5-6-14-4-3-9-24-14)19-18(22)20-8-7-16-17(20)15(21)11-23-16;/h3-4,9,12-13,16-17H,5-8,10-11H2,1-2H3,(H,19,22);1H2/t13?,16-,17-;/m1./s1.
What are the key properties of (3aS,6aR)-N-(5-methyl-1-thiophen-2-ylhexan-3-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxamide;sulfane?
(3aS,6aR)-N-(5-methyl-1-thiophen-2-ylhexan-3-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxamide;sulfane has a molecular weight of 384.57 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-(5-methyl-1-thiophen-2-ylhexan-3-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxamide;sulfane is sourced from PubChem (CID 159787810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).