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

C24H27N3O4S2 — CID 89237969

IUPACN-[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
SMILESC=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(NC(=O)c4cc5c(s4)CCC5)cc3)CC2C1
InChIInChI=1S/C24H27N3O4S2/c1-2-23(28)25-19-10-16-13-27(14-17(16)11-19)33(30,31)20-8-6-18(7-9-20)26-24(29)22-12-15-4-3-5-21(15)32-22/h2,6-9,12,16-17,19H,1,3-5,10-11,13-14H2,(H,25,28)(H,26,29)
InChIKeyVWUUKMUBLVKVHE-UHFFFAOYSA-N
MW485.63 g/mol
LogP3.19
Rot. Bonds6

About 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

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 (PubChem CID 89237969) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 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]-5,6-dihydro-4H-cyclopenta[b]thiophene-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]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
PubChem CID89237969
Molecular FormulaC24H27N3O4S2
Molecular Weight485.63 g/mol
Exact Mass485.14
IUPAC NameN-[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
SMILESC=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(NC(=O)c4cc5c(s4)CCC5)cc3)CC2C1
InChIInChI=1S/C24H27N3O4S2/c1-2-23(28)25-19-10-16-13-27(14-17(16)11-19)33(30,31)20-8-6-18(7-9-20)26-24(29)22-12-15-4-3-5-21(15)32-22/h2,6-9,12,16-17,19H,1,3-5,10-11,13-14H2,(H,25,28)(H,26,29)
InChIKeyVWUUKMUBLVKVHE-UHFFFAOYSA-N
XLogP3.19
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.19
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]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 89239186
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
N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 89238172
N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 17452421
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-[[2-(prop-2-enoylamino)-4,6-dihydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 89236220
N-(4-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7926337
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-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 89237962
N-(4-sulfamoylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 9034844
N-(3-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7926236
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 3476722

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]-5,6-dihydro-4H-cyclopenta[b]thiophene-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]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (CID 89237969) is 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.
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]-5,6-dihydro-4H-cyclopenta[b]thiophene-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]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is C=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(NC(=O)c4cc5c(s4)CCC5)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]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The InChIKey is VWUUKMUBLVKVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-2-23(28)25-19-10-16-13-27(14-17(16)11-19)33(30,31)20-8-6-18(7-9-20)26-24(29)22-12-15-4-3-5-21(15)32-22/h2,6-9,12,16-17,19H,1,3-5,10-11,13-14H2,(H,25,28)(H,26,29).
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]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
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 has a molecular weight of 485.63 g/mol, XLogP of 3.19, 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]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 89237969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).