ethyl 2-[[(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H30N3O5S+ — CID 2463960

IUPACethyl 2-[[(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)[NH+]2CCN(C(=O)c3ccco3)CC2)sc2c1CCCC2
InChIInChI=1S/C23H29N3O5S/c1-3-30-23(29)19-16-7-4-5-9-18(16)32-21(19)24-20(27)15(2)25-10-12-26(13-11-25)22(28)17-8-6-14-31-17/h6,8,14-15H,3-5,7,9-13H2,1-2H3,(H,24,27)/p+1/t15-/m0/s1
InChIKeyZTFXMCSBNIZBTN-HNNXBMFYSA-O
MW460.58 g/mol
LogP1.76
Rot. Bonds6

About ethyl 2-[[(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2463960) has the molecular formula C23H30N3O5S+ and a molecular weight of 460.58 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2463960
Molecular FormulaC23H30N3O5S+
Molecular Weight460.58 g/mol
Exact Mass460.19
IUPAC Nameethyl 2-[[(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)[NH+]2CCN(C(=O)c3ccco3)CC2)sc2c1CCCC2
InChIInChI=1S/C23H29N3O5S/c1-3-30-23(29)19-16-7-4-5-9-18(16)32-21(19)24-20(27)15(2)25-10-12-26(13-11-25)22(28)17-8-6-14-31-17/h6,8,14-15H,3-5,7,9-13H2,1-2H3,(H,24,27)/p+1/t15-/m0/s1
InChIKeyZTFXMCSBNIZBTN-HNNXBMFYSA-O
XLogP1.76
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3961833
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
ethyl 2-[2-(4-benzoylpiperazin-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42911564
ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18910298
ethyl 4-[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431216
ethyl 2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135953
N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2077563
methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 969300
ethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8729360
(2S)-N-(2,5-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
CID 9431677
ethyl N-[2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521529
ethyl 2-[[(1R)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2302548

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2463960) is ethyl 2-[[(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](C)[NH+]2CCN(C(=O)c3ccco3)CC2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZTFXMCSBNIZBTN-HNNXBMFYSA-O. The full InChI is InChI=1S/C23H29N3O5S/c1-3-30-23(29)19-16-7-4-5-9-18(16)32-21(19)24-20(27)15(2)25-10-12-26(13-11-25)22(28)17-8-6-14-31-17/h6,8,14-15H,3-5,7,9-13H2,1-2H3,(H,24,27)/p+1/t15-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 460.58 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2463960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).