(3aS,6aS)-N-cyclopropyl-5-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid

C22H26N2O6S — CID 171338722

IUPAC(3aS,6aS)-N-cyclopropyl-5-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid
SMILESO=C(CCc1ccc(-c2cccs2)o1)N1C[C@H]2COC[C@@]2(C(=O)NC2CC2)C1.O=CO
InChIInChI=1S/C21H24N2O4S.CH2O2/c24-19(8-6-16-5-7-17(27-16)18-2-1-9-28-18)23-10-14-11-26-13-21(14,12-23)20(25)22-15-3-4-15;2-1-3/h1-2,5,7,9,14-15H,3-4,6,8,10-13H2,(H,22,25);1H,(H,2,3)/t14-,21-;/m0./s1
InChIKeyLAJRFXFBDAKOTN-KNMWBNGMSA-N
MW446.53 g/mol
LogP2.40
Rot. Bonds6

About (3aS,6aS)-N-cyclopropyl-5-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid

(3aS,6aS)-N-cyclopropyl-5-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid (PubChem CID 171338722) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is (3aS,6aS)-N-cyclopropyl-5-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid.

Molecular Properties

Compound Name(3aS,6aS)-N-cyclopropyl-5-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid
PubChem CID171338722
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name(3aS,6aS)-N-cyclopropyl-5-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid
SMILESO=C(CCc1ccc(-c2cccs2)o1)N1C[C@H]2COC[C@@]2(C(=O)NC2CC2)C1.O=CO
InChIInChI=1S/C21H24N2O4S.CH2O2/c24-19(8-6-16-5-7-17(27-16)18-2-1-9-28-18)23-10-14-11-26-13-21(14,12-23)20(25)22-15-3-4-15;2-1-3/h1-2,5,7,9,14-15H,3-4,6,8,10-13H2,(H,22,25);1H,(H,2,3)/t14-,21-;/m0./s1
InChIKeyLAJRFXFBDAKOTN-KNMWBNGMSA-N
XLogP2.40
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,6aS)-N-cyclopropyl-5-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid with MolForge

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Related Compounds

(3aS,6aS)-N-cyclopropyl-5-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
CID 169411640
1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one
CID 70718616
1-(2-oxa-9-azaspiro[4.5]decan-9-yl)-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one
CID 72874083
2-[4-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]morpholin-3-yl]acetamide
CID 56908769
N'-cyclopropyl-N-[(5-thiophen-2-ylfuran-2-yl)methyl]oxamide
CID 122264467
formic acid;methyl 2-[[(3aS,6aS)-5-[3-(2-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate
CID 171338990
1-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one
CID 169415555
4-methoxy-2-methyl-9-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 171908509
3-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 154817885
(2S,4R)-N,1-dimethyl-4-[3-(5-thiophen-2-ylfuran-2-yl)propanoylamino]pyrrolidine-2-carboxamide
CID 72938267
1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one
CID 118794992
(3aR,6aR)-5-[4-(4-chlorophenyl)butanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138810387

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-N-cyclopropyl-5-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid?
The IUPAC name of (3aS,6aS)-N-cyclopropyl-5-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid (CID 171338722) is (3aS,6aS)-N-cyclopropyl-5-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid.
What is the SMILES notation for (3aS,6aS)-N-cyclopropyl-5-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid?
The canonical SMILES for (3aS,6aS)-N-cyclopropyl-5-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid is O=C(CCc1ccc(-c2cccs2)o1)N1C[C@H]2COC[C@@]2(C(=O)NC2CC2)C1.O=CO.
What is the InChIKey of (3aS,6aS)-N-cyclopropyl-5-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid?
The InChIKey is LAJRFXFBDAKOTN-KNMWBNGMSA-N. The full InChI is InChI=1S/C21H24N2O4S.CH2O2/c24-19(8-6-16-5-7-17(27-16)18-2-1-9-28-18)23-10-14-11-26-13-21(14,12-23)20(25)22-15-3-4-15;2-1-3/h1-2,5,7,9,14-15H,3-4,6,8,10-13H2,(H,22,25);1H,(H,2,3)/t14-,21-;/m0./s1.
What are the key properties of (3aS,6aS)-N-cyclopropyl-5-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid?
(3aS,6aS)-N-cyclopropyl-5-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid has a molecular weight of 446.53 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-N-cyclopropyl-5-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid is sourced from PubChem (CID 171338722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).