2-[[2-[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C19H28N3O2S+ — CID 11940911

IUPAC2-[[2-[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C[NH+]2CC[C@@H]3CCCC[C@H]3C2)sc2c1CCC2
InChIInChI=1S/C19H27N3O2S/c20-18(24)17-14-6-3-7-15(14)25-19(17)21-16(23)11-22-9-8-12-4-1-2-5-13(12)10-22/h12-13H,1-11H2,(H2,20,24)(H,21,23)/p+1/t12-,13-/m0/s1
InChIKeyNWKCOHRILLXNBQ-STQMWFEESA-O
MW362.52 g/mol
LogP1.37
Rot. Bonds4

About 2-[[2-[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[[2-[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 11940911) has the molecular formula C19H28N3O2S+ and a molecular weight of 362.52 g/mol. Its IUPAC name is 2-[[2-[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID11940911
Molecular FormulaC19H28N3O2S+
Molecular Weight362.52 g/mol
Exact Mass362.19
IUPAC Name2-[[2-[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C[NH+]2CC[C@@H]3CCCC[C@H]3C2)sc2c1CCC2
InChIInChI=1S/C19H27N3O2S/c20-18(24)17-14-6-3-7-15(14)25-19(17)21-16(23)11-22-9-8-12-4-1-2-5-13(12)10-22/h12-13H,1-11H2,(H2,20,24)(H,21,23)/p+1/t12-,13-/m0/s1
InChIKeyNWKCOHRILLXNBQ-STQMWFEESA-O
XLogP1.37
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[2-[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide with MolForge

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Related Compounds

2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 11940916
2-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3680344
2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6988717
2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 41135562
2-(3-cyclopentylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 903693
2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8759635
1-[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 7987134
4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 4983110
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
2-[[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9450945
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
2-[[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8587787

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 11940911) is 2-[[2-[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is NC(=O)c1c(NC(=O)C[NH+]2CC[C@@H]3CCCC[C@H]3C2)sc2c1CCC2.
What is the InChIKey of 2-[[2-[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is NWKCOHRILLXNBQ-STQMWFEESA-O. The full InChI is InChI=1S/C19H27N3O2S/c20-18(24)17-14-6-3-7-15(14)25-19(17)21-16(23)11-22-9-8-12-4-1-2-5-13(12)10-22/h12-13H,1-11H2,(H2,20,24)(H,21,23)/p+1/t12-,13-/m0/s1.
What are the key properties of 2-[[2-[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[[2-[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 362.52 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 11940911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).