butanedioic acid;2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol

C24H29ClN2O6S — CID 3055983

IUPACbutanedioic acid;2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
SMILESO=C(O)CCC(=O)O.O=S1c2ccc(Cl)cc2CC(N2CCN(CCO)CC2)c2ccccc21
InChIInChI=1S/C20H23ClN2O2S.C4H6O4/c21-16-5-6-19-15(13-16)14-18(17-3-1-2-4-20(17)26(19)25)23-9-7-22(8-10-23)11-12-24;5-3(6)1-2-4(7)8/h1-6,13,18,24H,7-12,14H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyLCFIFFKWJHKRNH-UHFFFAOYSA-N
MW509.02 g/mol
LogP2.65
Rot. Bonds6

About butanedioic acid;2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol

butanedioic acid;2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol (PubChem CID 3055983) has the molecular formula C24H29ClN2O6S and a molecular weight of 509.02 g/mol. Its IUPAC name is butanedioic acid;2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Namebutanedioic acid;2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
PubChem CID3055983
Molecular FormulaC24H29ClN2O6S
Molecular Weight509.02 g/mol
Exact Mass508.14
IUPAC Namebutanedioic acid;2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
SMILESO=C(O)CCC(=O)O.O=S1c2ccc(Cl)cc2CC(N2CCN(CCO)CC2)c2ccccc21
InChIInChI=1S/C20H23ClN2O2S.C4H6O4/c21-16-5-6-19-15(13-16)14-18(17-3-1-2-4-20(17)26(19)25)23-9-7-22(8-10-23)11-12-24;5-3(6)1-2-4(7)8/h1-6,13,18,24H,7-12,14H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyLCFIFFKWJHKRNH-UHFFFAOYSA-N
XLogP2.65
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.02
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol?
The IUPAC name of butanedioic acid;2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol (CID 3055983) is butanedioic acid;2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for butanedioic acid;2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol?
The canonical SMILES for butanedioic acid;2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol is O=C(O)CCC(=O)O.O=S1c2ccc(Cl)cc2CC(N2CCN(CCO)CC2)c2ccccc21.
What is the InChIKey of butanedioic acid;2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol?
The InChIKey is LCFIFFKWJHKRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2S.C4H6O4/c21-16-5-6-19-15(13-16)14-18(17-3-1-2-4-20(17)26(19)25)23-9-7-22(8-10-23)11-12-24;5-3(6)1-2-4(7)8/h1-6,13,18,24H,7-12,14H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol?
butanedioic acid;2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol has a molecular weight of 509.02 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 3055983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).