2-[[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C20H24N3O2S+ — CID 9248432

IUPAC2-[[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESC[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C20H23N3O2S/c1-12(23-10-9-13-5-2-3-6-14(13)11-23)19(25)22-20-17(18(21)24)15-7-4-8-16(15)26-20/h2-3,5-6,12H,4,7-11H2,1H3,(H2,21,24)(H,22,25)/p+1/t12-/m1/s1
InChIKeyJYHNRDDREPOADD-GFCCVEGCSA-O
MW370.50 g/mol
LogP1.30
Rot. Bonds4

About 2-[[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 9248432) has the molecular formula C20H24N3O2S+ and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-[[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID9248432
Molecular FormulaC20H24N3O2S+
Molecular Weight370.50 g/mol
Exact Mass370.16
IUPAC Name2-[[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESC[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C20H23N3O2S/c1-12(23-10-9-13-5-2-3-6-14(13)11-23)19(25)22-20-17(18(21)24)15-7-4-8-16(15)26-20/h2-3,5-6,12H,4,7-11H2,1H3,(H2,21,24)(H,22,25)/p+1/t12-/m1/s1
InChIKeyJYHNRDDREPOADD-GFCCVEGCSA-O
XLogP1.30
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide with MolForge

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Related Compounds

2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9431517
2-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9249138
ethyl 4-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431210
2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9248777
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium
CID 9248778
2-[(2-bromo-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 43470534
ethyl (3R)-1-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444766
2-[[(2R)-2-pyrrolidin-1-ylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9275032
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732602
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8960079
2-[[(2R)-2-(4-bromoanilino)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 40954200
2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 712897

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 9248432) is 2-[[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)[NH+]1CCc2ccccc2C1.
What is the InChIKey of 2-[[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is JYHNRDDREPOADD-GFCCVEGCSA-O. The full InChI is InChI=1S/C20H23N3O2S/c1-12(23-10-9-13-5-2-3-6-14(13)11-23)19(25)22-20-17(18(21)24)15-7-4-8-16(15)26-20/h2-3,5-6,12H,4,7-11H2,1H3,(H2,21,24)(H,22,25)/p+1/t12-/m1/s1.
What are the key properties of 2-[[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 370.50 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 9248432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).