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

C26H25Cl2N3O6S — CID 70336125

IUPAC4-[[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
SMILESO=C(O)CC(CNC(=O)c1ccco1)C(=O)NC1CCN(C(=O)/C=C/c2cc3ccsc3c(Cl)c2Cl)CC1
InChIInChI=1S/C26H25Cl2N3O6S/c27-22-15(12-16-7-11-38-24(16)23(22)28)3-4-20(32)31-8-5-18(6-9-31)30-25(35)17(13-21(33)34)14-29-26(36)19-2-1-10-37-19/h1-4,7,10-12,17-18H,5-6,8-9,13-14H2,(H,29,36)(H,30,35)(H,33,34)/b4-3+
InChIKeyBCGOLVRLUYPZMV-ONEGZZNKSA-N
MW578.47 g/mol
LogP4.44
Rot. Bonds9

About 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

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 (PubChem CID 70336125) has the molecular formula C26H25Cl2N3O6S and a molecular weight of 578.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID70336125
Molecular FormulaC26H25Cl2N3O6S
Molecular Weight578.47 g/mol
Exact Mass577.08
IUPAC Name4-[[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
SMILESO=C(O)CC(CNC(=O)c1ccco1)C(=O)NC1CCN(C(=O)/C=C/c2cc3ccsc3c(Cl)c2Cl)CC1
InChIInChI=1S/C26H25Cl2N3O6S/c27-22-15(12-16-7-11-38-24(16)23(22)28)3-4-20(32)31-8-5-18(6-9-31)30-25(35)17(13-21(33)34)14-29-26(36)19-2-1-10-37-19/h1-4,7,10-12,17-18H,5-6,8-9,13-14H2,(H,29,36)(H,30,35)(H,33,34)/b4-3+
InChIKeyBCGOLVRLUYPZMV-ONEGZZNKSA-N
XLogP4.44
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.47
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-benzamido-4-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-4-oxobutanoic acid
CID 90929839
(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
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
N-[(2R)-1-[(1-benzoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 51728586
N-[(2R)-1-[[1-(furan-3-carbonyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 38208565
prop-2-enyl 4-(furan-2-carbonylamino)piperidine-1-carboxylate
CID 108559625
N-[1-[[1-(furan-2-carbonyl)piperidin-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46510433
benzyl 4-(furan-2-carbonylamino)piperidine-1-carboxylate
CID 110821844
N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]furan-2-carboxamide
CID 108550086
N-[1-(2-phenylbutanoyl)piperidin-4-yl]furan-2-carboxamide
CID 51102722
3-chloro-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]benzamide
CID 108559869

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CC(CNC(=O)c1ccco1)C(=O)NC1CCN(C(=O)/C=C/c2cc3ccsc3c(Cl)c2Cl)CC1.
What is the InChIKey of 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?
The InChIKey is BCGOLVRLUYPZMV-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H25Cl2N3O6S/c27-22-15(12-16-7-11-38-24(16)23(22)28)3-4-20(32)31-8-5-18(6-9-31)30-25(35)17(13-21(33)34)14-29-26(36)19-2-1-10-37-19/h1-4,7,10-12,17-18H,5-6,8-9,13-14H2,(H,29,36)(H,30,35)(H,33,34)/b4-3+.
What are the key properties of 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?
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 has a molecular weight of 578.47 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70336125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).