(E)-but-2-enedioic acid;3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide

C23H25ClN2O5S — CID 6445054

IUPAC(E)-but-2-enedioic acid;3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
SMILESCN1CCN(C2Cc3ccccc3S(=O)c3ccc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H21ClN2OS.C4H4O4/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)24(23)19-7-6-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h2-7,13,17H,8-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPLBWDCKIHMPPRA-WLHGVMLRSA-N
MW476.98 g/mol
LogP3.06
Rot. Bonds3

About (E)-but-2-enedioic acid;3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide

(E)-but-2-enedioic acid;3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide (PubChem CID 6445054) has the molecular formula C23H25ClN2O5S and a molecular weight of 476.98 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
PubChem CID6445054
Molecular FormulaC23H25ClN2O5S
Molecular Weight476.98 g/mol
Exact Mass476.12
IUPAC Name(E)-but-2-enedioic acid;3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
SMILESCN1CCN(C2Cc3ccccc3S(=O)c3ccc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H21ClN2OS.C4H4O4/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)24(23)19-7-6-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h2-7,13,17H,8-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPLBWDCKIHMPPRA-WLHGVMLRSA-N
XLogP3.06
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.98
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide with MolForge

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Launch Full Analysis

Related Compounds

Octoclothepin maleate
CID 11957654
1-(8-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-(3-methoxypropyl)piperazine
CID 13446805
(Z)-but-2-enedioic acid;2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 44521949
Heptanoic acid, 3-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)propyl ester, (Z)-2-butenedioate (1:2)
CID 6434198
(Z)-but-2-enedioic acid;1-(3-chloro-2-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 9549701
1-(8-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazine
CID 9549749
1-(8-Chloro-2-fluoro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 23723132
(Z)-but-2-enedioate;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 24746128
Piperazine, 1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, S,4-dioxide, dihydrochloride
CID 208696
Piperazine, 1-(10,11-dihydro-8-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 3034315
Piperazine, 1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-(1-methylethyl)-, dimethanesulfonate
CID 3045634
1-Piperazineethanol, 4-(2-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, S-oxide, butanedioate, hydrate (1:1:1)
CID 3055983

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide?
The IUPAC name of (E)-but-2-enedioic acid;3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide (CID 6445054) is (E)-but-2-enedioic acid;3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide.
What is the SMILES notation for (E)-but-2-enedioic acid;3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide?
The canonical SMILES for (E)-but-2-enedioic acid;3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide is CN1CCN(C2Cc3ccccc3S(=O)c3ccc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide?
The InChIKey is PLBWDCKIHMPPRA-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H21ClN2OS.C4H4O4/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)24(23)19-7-6-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h2-7,13,17H,8-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide?
(E)-but-2-enedioic acid;3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide has a molecular weight of 476.98 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide is sourced from PubChem (CID 6445054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).