1,2,3,9,10,11-hexamethoxy-5,7-dihydrobenzo[d][2]benzothiepine

C20H24O6S — CID 86074646

IUPAC1,2,3,9,10,11-hexamethoxy-5,7-dihydrobenzo[d][2]benzothiepine
SMILESCOc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)CSC2
InChIInChI=1S/C20H24O6S/c1-21-13-7-11-9-27-10-12-8-14(22-2)18(24-4)20(26-6)16(12)15(11)19(25-5)17(13)23-3/h7-8H,9-10H2,1-6H3
InChIKeyNGLNLVHGZCDOEO-UHFFFAOYSA-N
MW392.47 g/mol
LogP4.15
Rot. Bonds6

About 1,2,3,9,10,11-hexamethoxy-5,7-dihydrobenzo[d][2]benzothiepine

1,2,3,9,10,11-hexamethoxy-5,7-dihydrobenzo[d][2]benzothiepine (PubChem CID 86074646) has the molecular formula C20H24O6S and a molecular weight of 392.47 g/mol. Its IUPAC name is 1,2,3,9,10,11-hexamethoxy-5,7-dihydrobenzo[d][2]benzothiepine.

Molecular Properties

Compound Name1,2,3,9,10,11-hexamethoxy-5,7-dihydrobenzo[d][2]benzothiepine
PubChem CID86074646
Molecular FormulaC20H24O6S
Molecular Weight392.47 g/mol
Exact Mass392.13
IUPAC Name1,2,3,9,10,11-hexamethoxy-5,7-dihydrobenzo[d][2]benzothiepine
SMILESCOc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)CSC2
InChIInChI=1S/C20H24O6S/c1-21-13-7-11-9-27-10-12-8-14(22-2)18(24-4)20(26-6)16(12)15(11)19(25-5)17(13)23-3/h7-8H,9-10H2,1-6H3
InChIKeyNGLNLVHGZCDOEO-UHFFFAOYSA-N
XLogP4.15
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5,6-dimethoxy-1,3-dihydro-2-benzothiophene
CID 14985069
6,15-dimethoxy-13,17-dimethyl-3,10-dithiatricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaene
CID 121337465
3,5,6,7-tetramethoxy-9,10-dihydrophenanthren-2-ol
CID 14049974
1,2,3-trimethoxy-5-methyl-4-(2,3,4-trimethoxy-6-methylphenyl)benzene
CID 20758550
33,35-dimethoxy-13,20-dithiaheptacyclo[30.2.2.215,18.04,27.06,29.09,22.011,24]octatriaconta-1(34),4(27),5,9,11(24),15,17,22,28,32,35,37-dodecaene
CID 12668703
1,2,3,6,7,8-hexamethoxy-9,10-dihydroanthracene
CID 126606780
(10R)-3,4,5,14,15,16-hexamethoxy-10-methyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-one
CID 102106602
1,2,3,11-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepin-10-ol
CID 50916827
(2E)-2-(5,6,7-trimethoxy-2,3-dihydroinden-1-ylidene)ethanamine
CID 59957008
[3,4,5-trimethoxy-2-(2,3,4-trimethoxy-6-phosphanylphenyl)phenyl]phosphane
CID 59989489
7,15-ditert-butyl-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene
CID 12707941
(9R)-3,4,5,14,15,16-hexamethoxy-9-methyl-10-methylidenetricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol
CID 100958787

Frequently Asked Questions

What is the IUPAC name of 1,2,3,9,10,11-hexamethoxy-5,7-dihydrobenzo[d][2]benzothiepine?
The IUPAC name of 1,2,3,9,10,11-hexamethoxy-5,7-dihydrobenzo[d][2]benzothiepine (CID 86074646) is 1,2,3,9,10,11-hexamethoxy-5,7-dihydrobenzo[d][2]benzothiepine.
What is the SMILES notation for 1,2,3,9,10,11-hexamethoxy-5,7-dihydrobenzo[d][2]benzothiepine?
The canonical SMILES for 1,2,3,9,10,11-hexamethoxy-5,7-dihydrobenzo[d][2]benzothiepine is COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)CSC2.
What is the InChIKey of 1,2,3,9,10,11-hexamethoxy-5,7-dihydrobenzo[d][2]benzothiepine?
The InChIKey is NGLNLVHGZCDOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6S/c1-21-13-7-11-9-27-10-12-8-14(22-2)18(24-4)20(26-6)16(12)15(11)19(25-5)17(13)23-3/h7-8H,9-10H2,1-6H3.
What are the key properties of 1,2,3,9,10,11-hexamethoxy-5,7-dihydrobenzo[d][2]benzothiepine?
1,2,3,9,10,11-hexamethoxy-5,7-dihydrobenzo[d][2]benzothiepine has a molecular weight of 392.47 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,9,10,11-hexamethoxy-5,7-dihydrobenzo[d][2]benzothiepine is sourced from PubChem (CID 86074646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).