N-[5-(1-benzoylpiperidin-4-yl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide

C21H23N3O4S2 — CID 89238317

IUPACN-[5-(1-benzoylpiperidin-4-yl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(s1)CN(S(=O)(=O)C1CCN(C(=O)c3ccccc3)CC1)C2
InChIInChI=1S/C21H23N3O4S2/c1-2-19(25)22-20-12-16-13-24(14-18(16)29-20)30(27,28)17-8-10-23(11-9-17)21(26)15-6-4-3-5-7-15/h2-7,12,17H,1,8-11,13-14H2,(H,22,25)
InChIKeyYFPTXXZETNCEMK-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.82
Rot. Bonds5

About N-[5-(1-benzoylpiperidin-4-yl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide

N-[5-(1-benzoylpiperidin-4-yl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide (PubChem CID 89238317) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[5-(1-benzoylpiperidin-4-yl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-(1-benzoylpiperidin-4-yl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
PubChem CID89238317
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC NameN-[5-(1-benzoylpiperidin-4-yl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(s1)CN(S(=O)(=O)C1CCN(C(=O)c3ccccc3)CC1)C2
InChIInChI=1S/C21H23N3O4S2/c1-2-19(25)22-20-12-16-13-24(14-18(16)29-20)30(27,28)17-8-10-23(11-9-17)21(26)15-6-4-3-5-7-15/h2-7,12,17H,1,8-11,13-14H2,(H,22,25)
InChIKeyYFPTXXZETNCEMK-UHFFFAOYSA-N
XLogP2.82
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(4-nitrophenyl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89237131
N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89236682
N-[4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]furan-2-carboxamide
CID 89238723
N-[1-(1-benzoylpiperidin-4-yl)sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide
CID 89237871
N-[3-methoxy-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-3-phenylpropanamide
CID 89237205
N-[3,5-dimethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 89238638
[4-(benzenesulfonyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 90589122
N-[[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]methyl]prop-2-enamide
CID 89237097
N-[2,2,5,5-tetramethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide
CID 89236692
(1-benzoylpiperidin-4-yl) methanesulfonate
CID 15615416
N-[5-[3-(piperidine-1-carbonyl)phenyl]sulfonyl-4,6-dihydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89237208
N-[4-[4-(3-chlorophenyl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166405289

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-benzoylpiperidin-4-yl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide?
The IUPAC name of N-[5-(1-benzoylpiperidin-4-yl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide (CID 89238317) is N-[5-(1-benzoylpiperidin-4-yl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide.
What is the SMILES notation for N-[5-(1-benzoylpiperidin-4-yl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide?
The canonical SMILES for N-[5-(1-benzoylpiperidin-4-yl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(s1)CN(S(=O)(=O)C1CCN(C(=O)c3ccccc3)CC1)C2.
What is the InChIKey of N-[5-(1-benzoylpiperidin-4-yl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide?
The InChIKey is YFPTXXZETNCEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-2-19(25)22-20-12-16-13-24(14-18(16)29-20)30(27,28)17-8-10-23(11-9-17)21(26)15-6-4-3-5-7-15/h2-7,12,17H,1,8-11,13-14H2,(H,22,25).
What are the key properties of N-[5-(1-benzoylpiperidin-4-yl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide?
N-[5-(1-benzoylpiperidin-4-yl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide has a molecular weight of 445.57 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-benzoylpiperidin-4-yl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide is sourced from PubChem (CID 89238317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).