2-[[2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C18H23N4O2S+ — CID 9453727

IUPAC2-[[2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESC[C@H]1c2cccn2CC[NH+]1CC(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C18H22N4O2S/c1-11-13-5-3-7-21(13)8-9-22(11)10-15(23)20-18-16(17(19)24)12-4-2-6-14(12)25-18/h3,5,7,11H,2,4,6,8-10H2,1H3,(H2,19,24)(H,20,23)/p+1/t11-/m0/s1
InChIKeyMXGWVHATMDOAIY-NSHDSACASA-O
MW359.48 g/mol
LogP0.74
Rot. Bonds4

About 2-[[2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[[2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 9453727) has the molecular formula C18H23N4O2S+ and a molecular weight of 359.48 g/mol. Its IUPAC name is 2-[[2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID9453727
Molecular FormulaC18H23N4O2S+
Molecular Weight359.48 g/mol
Exact Mass359.15
IUPAC Name2-[[2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESC[C@H]1c2cccn2CC[NH+]1CC(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C18H22N4O2S/c1-11-13-5-3-7-21(13)8-9-22(11)10-15(23)20-18-16(17(19)24)12-4-2-6-14(12)25-18/h3,5,7,11H,2,4,6,8-10H2,1H3,(H2,19,24)(H,20,23)/p+1/t11-/m0/s1
InChIKeyMXGWVHATMDOAIY-NSHDSACASA-O
XLogP0.74
TPSA81.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-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-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46481999
2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8973494
2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8547349
2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 705147
2-[[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8587787
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-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8759635
2-[[2-(4-bromophenyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35524883
S-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] ethanethioate
CID 16949122
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
2-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 732279

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 9453727) is 2-[[2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is C[C@H]1c2cccn2CC[NH+]1CC(=O)Nc1sc2c(c1C(N)=O)CCC2.
What is the InChIKey of 2-[[2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is MXGWVHATMDOAIY-NSHDSACASA-O. The full InChI is InChI=1S/C18H22N4O2S/c1-11-13-5-3-7-21(13)8-9-22(11)10-15(23)20-18-16(17(19)24)12-4-2-6-14(12)25-18/h3,5,7,11H,2,4,6,8-10H2,1H3,(H2,19,24)(H,20,23)/p+1/t11-/m0/s1.
What are the key properties of 2-[[2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[[2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 359.48 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 9453727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).