(3aS,6aR)-N-[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide

C21H20N4O2S — CID 170754362

IUPAC(3aS,6aR)-N-[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3C[C@@H]4COC[C@@H]4N3)s2)cc1
InChIInChI=1S/C21H20N4O2S/c22-9-13-1-3-14(4-2-13)20-6-5-17(28-20)8-16(10-23)24-21(26)18-7-15-11-27-12-19(15)25-18/h1-6,15-16,18-19,25H,7-8,11-12H2,(H,24,26)/t15-,16+,18?,19+/m1/s1
InChIKeyBOJASERIBYIDEY-BAAURWIGSA-N
MW392.48 g/mol
LogP2.21
Rot. Bonds5

About (3aS,6aR)-N-[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide

(3aS,6aR)-N-[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide (PubChem CID 170754362) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is (3aS,6aR)-N-[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-N-[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
PubChem CID170754362
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name(3aS,6aR)-N-[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3C[C@@H]4COC[C@@H]4N3)s2)cc1
InChIInChI=1S/C21H20N4O2S/c22-9-13-1-3-14(4-2-13)20-6-5-17(28-20)8-16(10-23)24-21(26)18-7-15-11-27-12-19(15)25-18/h1-6,15-16,18-19,25H,7-8,11-12H2,(H,24,26)/t15-,16+,18?,19+/m1/s1
InChIKeyBOJASERIBYIDEY-BAAURWIGSA-N
XLogP2.21
TPSA97.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-N-[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide with MolForge

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Related Compounds

N-[1-cyano-2-[4-(4-cyanophenyl)-2-fluorophenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
CID 170754283
CID 170754659
CID 170754659
(2R,3aS,6aR)-N-[(1S)-2-[4-[2-[5-[4-[(2S)-2-[[(2S,3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carbonyl]amino]-2-cyanoethyl]phenyl]-3-methyl-2-oxo-1,3-benzoxazol-7-yl]-4-cyanophenyl]phenyl]-1-cyanoethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
CID 170754498
tert-butyl 3-[[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]carbamoyl]azetidine-1-carboxylate
CID 170754352
(2R,3aS,6aR)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
CID 170754294
CID 170754550
CID 170754550
CID 170754731
CID 170754731
(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155561515
4-[5-[(2S)-2-amino-2-cyanoethyl]thiophen-2-yl]benzonitrile
CID 170754612
methyl 2-amino-3-[5-(4-cyanophenyl)thiophen-2-yl]propanoate;hydrochloride
CID 66719775
(2S,3aS,6aS)-N-[(1S)-1-cyano-2-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide
CID 169221274
(1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170754438

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide?
The IUPAC name of (3aS,6aR)-N-[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide (CID 170754362) is (3aS,6aR)-N-[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide.
What is the SMILES notation for (3aS,6aR)-N-[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide?
The canonical SMILES for (3aS,6aR)-N-[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide is N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3C[C@@H]4COC[C@@H]4N3)s2)cc1.
What is the InChIKey of (3aS,6aR)-N-[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide?
The InChIKey is BOJASERIBYIDEY-BAAURWIGSA-N. The full InChI is InChI=1S/C21H20N4O2S/c22-9-13-1-3-14(4-2-13)20-6-5-17(28-20)8-16(10-23)24-21(26)18-7-15-11-27-12-19(15)25-18/h1-6,15-16,18-19,25H,7-8,11-12H2,(H,24,26)/t15-,16+,18?,19+/m1/s1.
What are the key properties of (3aS,6aR)-N-[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide?
(3aS,6aR)-N-[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide is sourced from PubChem (CID 170754362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).