(E)-but-2-enedioic acid;2-[4-[(5S)-9-fluoro-11-oxo-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol

C27H33FN2O6S — CID 6447884

IUPAC(E)-but-2-enedioic acid;2-[4-[(5S)-9-fluoro-11-oxo-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
SMILESCC(C)c1ccc2c(c1)[C@@H](N1CCN(CCO)CC1)Cc1ccc(F)cc1S2=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H29FN2O2S.C4H4O4/c1-16(2)17-4-6-22-20(13-17)21(26-9-7-25(8-10-26)11-12-27)14-18-3-5-19(24)15-23(18)29(22)28;5-3(6)1-2-4(7)8/h3-6,13,15-16,21,27H,7-12,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t21-,29?;/m0./s1
InChIKeyJIKYGJCWUYFAJK-UEIHTRCASA-N
MW532.63 g/mol
LogP3.03
Rot. Bonds6

About (E)-but-2-enedioic acid;2-[4-[(5S)-9-fluoro-11-oxo-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol

(E)-but-2-enedioic acid;2-[4-[(5S)-9-fluoro-11-oxo-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol (PubChem CID 6447884) has the molecular formula C27H33FN2O6S and a molecular weight of 532.63 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[4-[(5S)-9-fluoro-11-oxo-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[4-[(5S)-9-fluoro-11-oxo-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
PubChem CID6447884
Molecular FormulaC27H33FN2O6S
Molecular Weight532.63 g/mol
Exact Mass532.20
IUPAC Name(E)-but-2-enedioic acid;2-[4-[(5S)-9-fluoro-11-oxo-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
SMILESCC(C)c1ccc2c(c1)[C@@H](N1CCN(CCO)CC1)Cc1ccc(F)cc1S2=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H29FN2O2S.C4H4O4/c1-16(2)17-4-6-22-20(13-17)21(26-9-7-25(8-10-26)11-12-27)14-18-3-5-19(24)15-23(18)29(22)28;5-3(6)1-2-4(7)8/h3-6,13,15-16,21,27H,7-12,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t21-,29?;/m0./s1
InChIKeyJIKYGJCWUYFAJK-UEIHTRCASA-N
XLogP3.03
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[4-[(5S)-9-fluoro-11-oxo-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol?
The IUPAC name of (E)-but-2-enedioic acid;2-[4-[(5S)-9-fluoro-11-oxo-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol (CID 6447884) is (E)-but-2-enedioic acid;2-[4-[(5S)-9-fluoro-11-oxo-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[4-[(5S)-9-fluoro-11-oxo-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol?
The canonical SMILES for (E)-but-2-enedioic acid;2-[4-[(5S)-9-fluoro-11-oxo-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol is CC(C)c1ccc2c(c1)[C@@H](N1CCN(CCO)CC1)Cc1ccc(F)cc1S2=O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-[4-[(5S)-9-fluoro-11-oxo-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol?
The InChIKey is JIKYGJCWUYFAJK-UEIHTRCASA-N. The full InChI is InChI=1S/C23H29FN2O2S.C4H4O4/c1-16(2)17-4-6-22-20(13-17)21(26-9-7-25(8-10-26)11-12-27)14-18-3-5-19(24)15-23(18)29(22)28;5-3(6)1-2-4(7)8/h3-6,13,15-16,21,27H,7-12,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t21-,29?;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;2-[4-[(5S)-9-fluoro-11-oxo-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol?
(E)-but-2-enedioic acid;2-[4-[(5S)-9-fluoro-11-oxo-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol has a molecular weight of 532.63 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[4-[(5S)-9-fluoro-11-oxo-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 6447884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).