methyl (2S)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate

C21H22Cl2N2O4S — CID 143005546

IUPACmethyl (2S)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C1CCN(C(=O)/C=C/c2cc3ccsc3c(Cl)c2Cl)CC1
InChIInChI=1S/C21H22Cl2N2O4S/c1-12(21(28)29-2)24-20(27)13-5-8-25(9-6-13)16(26)4-3-14-11-15-7-10-30-19(15)18(23)17(14)22/h3-4,7,10-13H,5-6,8-9H2,1-2H3,(H,24,27)/b4-3+/t12-/m0/s1
InChIKeyZZQMIITVJCCZQC-PCAWENJQSA-N
MW469.39 g/mol
LogP4.14
Rot. Bonds5

About methyl (2S)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate

methyl (2S)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate (PubChem CID 143005546) has the molecular formula C21H22Cl2N2O4S and a molecular weight of 469.39 g/mol. Its IUPAC name is methyl (2S)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate
PubChem CID143005546
Molecular FormulaC21H22Cl2N2O4S
Molecular Weight469.39 g/mol
Exact Mass468.07
IUPAC Namemethyl (2S)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C1CCN(C(=O)/C=C/c2cc3ccsc3c(Cl)c2Cl)CC1
InChIInChI=1S/C21H22Cl2N2O4S/c1-12(21(28)29-2)24-20(27)13-5-8-25(9-6-13)16(26)4-3-14-11-15-7-10-30-19(15)18(23)17(14)22/h3-4,7,10-13H,5-6,8-9H2,1-2H3,(H,24,27)/b4-3+/t12-/m0/s1
InChIKeyZZQMIITVJCCZQC-PCAWENJQSA-N
XLogP4.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[4-(methylcarbamoyloxy)phenyl]propanoate
CID 70338829
methyl (3R)-3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoate
CID 70339424
3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[3-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 143005470
(2R)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-2-methyl-4-oxobutanoic acid
CID 11669979
(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 70338920
2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 11697646
9H-fluoren-9-ylmethyl (3S)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-3-methyl-4-oxobutanoate
CID 143008755
2-benzamido-4-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-4-oxobutanoic acid
CID 90929839
(2S)-2-[[1-[(E)-3-(2,3-dichloro-4-ethoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 70339361
2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfonylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 11677290
methyl (2S)-2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate
CID 143005592
4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-3-[(furan-2-carbonylamino)methyl]-4-oxobutanoic acid
CID 70336125

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate (CID 143005546) is methyl (2S)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)C1CCN(C(=O)/C=C/c2cc3ccsc3c(Cl)c2Cl)CC1.
What is the InChIKey of methyl (2S)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate?
The InChIKey is ZZQMIITVJCCZQC-PCAWENJQSA-N. The full InChI is InChI=1S/C21H22Cl2N2O4S/c1-12(21(28)29-2)24-20(27)13-5-8-25(9-6-13)16(26)4-3-14-11-15-7-10-30-19(15)18(23)17(14)22/h3-4,7,10-13H,5-6,8-9H2,1-2H3,(H,24,27)/b4-3+/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate?
methyl (2S)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate has a molecular weight of 469.39 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 143005546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).