(6E)-2-(10-chloro-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one

C26H28ClN3O3S — CID 155248410

IUPAC(6E)-2-(10-chloro-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one
SMILESC=CC(=O)/C(O)=C1/C(=O)N(C(C)C)CN(C2c3ccccc3SC(C)c3cccc(Cl)c32)N1C
InChIInChI=1S/C26H28ClN3O3S/c1-6-20(31)25(32)24-26(33)29(15(2)3)14-30(28(24)5)23-18-10-7-8-13-21(18)34-16(4)17-11-9-12-19(27)22(17)23/h6-13,15-16,23,32H,1,14H2,2-5H3/b25-24+
InChIKeyFFMSFHFOFXMQIQ-OCOZRVBESA-N
MW498.05 g/mol
LogP5.48
Rot. Bonds4

About (6E)-2-(10-chloro-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one

(6E)-2-(10-chloro-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one (PubChem CID 155248410) has the molecular formula C26H28ClN3O3S and a molecular weight of 498.05 g/mol. Its IUPAC name is (6E)-2-(10-chloro-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one.

Molecular Properties

Compound Name(6E)-2-(10-chloro-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one
PubChem CID155248410
Molecular FormulaC26H28ClN3O3S
Molecular Weight498.05 g/mol
Exact Mass497.15
IUPAC Name(6E)-2-(10-chloro-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one
SMILESC=CC(=O)/C(O)=C1/C(=O)N(C(C)C)CN(C2c3ccccc3SC(C)c3cccc(Cl)c32)N1C
InChIInChI=1S/C26H28ClN3O3S/c1-6-20(31)25(32)24-26(33)29(15(2)3)14-30(28(24)5)23-18-10-7-8-13-21(18)34-16(4)17-11-9-12-19(27)22(17)23/h6-13,15-16,23,32H,1,14H2,2-5H3/b25-24+
InChIKeyFFMSFHFOFXMQIQ-OCOZRVBESA-N
XLogP5.48
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.05
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6E)-2-(10-chloro-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one with MolForge

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Related Compounds

(6E)-2-(5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one
CID 139402464
(6E)-4-(3-fluoropropyl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one
CID 155248311
(6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(2-methylsulfonylethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one
CID 139402392
5,6-dihydroxy-1-[(6R,11S)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one
CID 134484288
5-hydroxy-1-[(6S,11R)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 67471862
5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
CID 84636872
[1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl (5,5,5-trifluoro-4-oxopentyl) carbonate
CID 152913251
4-(2-chlorophenyl)-3-(2-oxobut-3-enylsulfanyl)azetidin-2-one
CID 91326993
2-(5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid
CID 84641689
3-(2-chlorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 71683578
3-(5-chloro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid
CID 84641687
3-[2-(2-chlorophenyl)-3-oxopiperazin-1-yl]-2-methyl-3-oxopropanoic acid
CID 122066378

Frequently Asked Questions

What is the IUPAC name of (6E)-2-(10-chloro-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one?
The IUPAC name of (6E)-2-(10-chloro-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one (CID 155248410) is (6E)-2-(10-chloro-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one.
What is the SMILES notation for (6E)-2-(10-chloro-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one?
The canonical SMILES for (6E)-2-(10-chloro-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one is C=CC(=O)/C(O)=C1/C(=O)N(C(C)C)CN(C2c3ccccc3SC(C)c3cccc(Cl)c32)N1C.
What is the InChIKey of (6E)-2-(10-chloro-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one?
The InChIKey is FFMSFHFOFXMQIQ-OCOZRVBESA-N. The full InChI is InChI=1S/C26H28ClN3O3S/c1-6-20(31)25(32)24-26(33)29(15(2)3)14-30(28(24)5)23-18-10-7-8-13-21(18)34-16(4)17-11-9-12-19(27)22(17)23/h6-13,15-16,23,32H,1,14H2,2-5H3/b25-24+.
What are the key properties of (6E)-2-(10-chloro-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one?
(6E)-2-(10-chloro-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one has a molecular weight of 498.05 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-(10-chloro-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one is sourced from PubChem (CID 155248410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).