N-[3-[(3aR,6aR)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carbonyl]phenyl]prop-2-enamide

C17H17N3O4S — CID 166412063

IUPACN-[3-[(3aR,6aR)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2C[C@@H]3CS(=O)(=O)C[C@@]3(C#N)C2)c1
InChIInChI=1S/C17H17N3O4S/c1-2-15(21)19-14-5-3-4-12(6-14)16(22)20-7-13-8-25(23,24)11-17(13,9-18)10-20/h2-6,13H,1,7-8,10-11H2,(H,19,21)/t13-,17-/m1/s1
InChIKeyUANYOZAYALDDIC-CXAGYDPISA-N
MW359.41 g/mol
LogP0.82
Rot. Bonds3

About N-[3-[(3aR,6aR)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carbonyl]phenyl]prop-2-enamide

N-[3-[(3aR,6aR)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carbonyl]phenyl]prop-2-enamide (PubChem CID 166412063) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-[3-[(3aR,6aR)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(3aR,6aR)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carbonyl]phenyl]prop-2-enamide
PubChem CID166412063
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN-[3-[(3aR,6aR)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2C[C@@H]3CS(=O)(=O)C[C@@]3(C#N)C2)c1
InChIInChI=1S/C17H17N3O4S/c1-2-15(21)19-14-5-3-4-12(6-14)16(22)20-7-13-8-25(23,24)11-17(13,9-18)10-20/h2-6,13H,1,7-8,10-11H2,(H,19,21)/t13-,17-/m1/s1
InChIKeyUANYOZAYALDDIC-CXAGYDPISA-N
XLogP0.82
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[(3aR,6aR)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carbonyl]phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 166407340
N-[3-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166408784
N-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166407190
N-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166407336
N-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166412079
N-[3-(6,6-difluoro-2-oxa-9-azaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide
CID 166408503
N-[3-[(3S,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]phenyl]prop-2-enamide
CID 166410722
N-[3-(2,2-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide
CID 166410813
methyl 2-[3-(prop-2-enoylamino)benzoyl]-1,3-dihydroisoindole-4-carboxylate
CID 166420450
3,3,3-trifluoro-N-[(3S)-1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]propanamide
CID 166410618
N-[3-(2-oxospiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-carbonyl)phenyl]prop-2-enamide
CID 166410535
(3aS,6aR)-2-[3-(carbamoylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683185

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aR,6aR)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[(3aR,6aR)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carbonyl]phenyl]prop-2-enamide (CID 166412063) is N-[3-[(3aR,6aR)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[(3aR,6aR)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[(3aR,6aR)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C(=O)N2C[C@@H]3CS(=O)(=O)C[C@@]3(C#N)C2)c1.
What is the InChIKey of N-[3-[(3aR,6aR)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carbonyl]phenyl]prop-2-enamide?
The InChIKey is UANYOZAYALDDIC-CXAGYDPISA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-2-15(21)19-14-5-3-4-12(6-14)16(22)20-7-13-8-25(23,24)11-17(13,9-18)10-20/h2-6,13H,1,7-8,10-11H2,(H,19,21)/t13-,17-/m1/s1.
What are the key properties of N-[3-[(3aR,6aR)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carbonyl]phenyl]prop-2-enamide?
N-[3-[(3aR,6aR)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carbonyl]phenyl]prop-2-enamide has a molecular weight of 359.41 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3aR,6aR)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166412063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).