N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-1-benzothiophene-2-carboxamide

C25H25N3O4S2 — CID 89237200

IUPACN-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESC=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(NC(=O)c4cc5ccccc5s4)cc3)CC2C1
InChIInChI=1S/C25H25N3O4S2/c1-2-24(29)26-20-11-17-14-28(15-18(17)12-20)34(31,32)21-9-7-19(8-10-21)27-25(30)23-13-16-5-3-4-6-22(16)33-23/h2-10,13,17-18,20H,1,11-12,14-15H2,(H,26,29)(H,27,30)
InChIKeyJHSGVWOATRBOKR-UHFFFAOYSA-N
MW495.63 g/mol
LogP3.85
Rot. Bonds6

About N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-1-benzothiophene-2-carboxamide

N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 89237200) has the molecular formula C25H25N3O4S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID89237200
Molecular FormulaC25H25N3O4S2
Molecular Weight495.63 g/mol
Exact Mass495.13
IUPAC NameN-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESC=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(NC(=O)c4cc5ccccc5s4)cc3)CC2C1
InChIInChI=1S/C25H25N3O4S2/c1-2-24(29)26-20-11-17-14-28(15-18(17)12-20)34(31,32)21-9-7-19(8-10-21)27-25(30)23-13-16-5-3-4-6-22(16)33-23/h2-10,13,17-18,20H,1,11-12,14-15H2,(H,26,29)(H,27,30)
InChIKeyJHSGVWOATRBOKR-UHFFFAOYSA-N
XLogP3.85
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 89237969
N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzothiophene-2-carboxamide
CID 89236591
N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]furan-2-carboxamide
CID 89238145
N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide
CID 89238064
N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 89239186
N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide
CID 42022646
N-[4-(difluoromethylsulfonyl)phenyl]-1-benzothiophene-2-carboxamide
CID 27990410
N-[4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4-phenylthiophene-2-carboxamide
CID 89237722
N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]furan-2-carboxamide
CID 89237728
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-benzothiophene-2-carboxamide
CID 32999319
N-(4-aminophenyl)-1-benzothiophene-2-carboxamide
CID 22612941
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 166406241

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-1-benzothiophene-2-carboxamide (CID 89237200) is N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-1-benzothiophene-2-carboxamide is C=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(NC(=O)c4cc5ccccc5s4)cc3)CC2C1.
What is the InChIKey of N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JHSGVWOATRBOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S2/c1-2-24(29)26-20-11-17-14-28(15-18(17)12-20)34(31,32)21-9-7-19(8-10-21)27-25(30)23-13-16-5-3-4-6-22(16)33-23/h2-10,13,17-18,20H,1,11-12,14-15H2,(H,26,29)(H,27,30).
What are the key properties of N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-1-benzothiophene-2-carboxamide?
N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 495.63 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 89237200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).