2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate

C33H37ClN2O5S — CID 13296011

IUPAC2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCN2CCN(CC/C=C3\c4ccccc4CSc4ccc(Cl)cc43)CC2)cc(OC)c1OC
InChIInChI=1S/C33H37ClN2O5S/c1-38-29-19-24(20-30(39-2)32(29)40-3)33(37)41-18-17-36-15-13-35(14-16-36)12-6-9-27-26-8-5-4-7-23(26)22-42-31-11-10-25(34)21-28(27)31/h4-5,7-11,19-21H,6,12-18,22H2,1-3H3/b27-9+
InChIKeyNGUHRNFIIRBPSE-OXUBWTJQSA-N
MW609.19 g/mol
LogP6.27
Rot. Bonds10

About 2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate

2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate (PubChem CID 13296011) has the molecular formula C33H37ClN2O5S and a molecular weight of 609.19 g/mol. Its IUPAC name is 2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate
PubChem CID13296011
Molecular FormulaC33H37ClN2O5S
Molecular Weight609.19 g/mol
Exact Mass608.21
IUPAC Name2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCN2CCN(CC/C=C3\c4ccccc4CSc4ccc(Cl)cc43)CC2)cc(OC)c1OC
InChIInChI=1S/C33H37ClN2O5S/c1-38-29-19-24(20-30(39-2)32(29)40-3)33(37)41-18-17-36-15-13-35(14-16-36)12-6-9-27-26-8-5-4-7-23(26)22-42-31-11-10-25(34)21-28(27)31/h4-5,7-11,19-21H,6,12-18,22H2,1-3H3/b27-9+
InChIKeyNGUHRNFIIRBPSE-OXUBWTJQSA-N
XLogP6.27
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.19
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

bis((Z)-but-2-enedioic acid);2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol
CID 13295999
methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride
CID 6446672
bis((Z)-but-2-enedioic acid);1-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]-4-methylpiperazine
CID 163332621
3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
CID 50896895
3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride
CID 13098063
3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate
CID 50944048
3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3-formyl-4,5-dimethoxybenzoate
CID 20600681
4-(4-chlorophenyl)-1-[(3Z)-3-(9-methoxy-5H-[1]benzothiepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol
CID 10300208
3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate
CID 11570830
N-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;but-2-enedioic acid
CID 171150783
2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate
CID 110180794
2-(4-methylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 13306108

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate (CID 13296011) is 2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for 2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCCN2CCN(CC/C=C3\c4ccccc4CSc4ccc(Cl)cc43)CC2)cc(OC)c1OC.
What is the InChIKey of 2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate?
The InChIKey is NGUHRNFIIRBPSE-OXUBWTJQSA-N. The full InChI is InChI=1S/C33H37ClN2O5S/c1-38-29-19-24(20-30(39-2)32(29)40-3)33(37)41-18-17-36-15-13-35(14-16-36)12-6-9-27-26-8-5-4-7-23(26)22-42-31-11-10-25(34)21-28(27)31/h4-5,7-11,19-21H,6,12-18,22H2,1-3H3/b27-9+.
What are the key properties of 2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate?
2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate has a molecular weight of 609.19 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 13296011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).