ethyl 5,7-dichloro-4-[4-[(5R)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]quinoline-2-carboxylate

C30H27Cl2N3O2S — CID 7005308

IUPACethyl 5,7-dichloro-4-[4-[(5R)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(N2CCN([C@@H]3Cc4ccccc4Sc4ccccc43)CC2)c2c(Cl)cc(Cl)cc2n1
InChIInChI=1S/C30H27Cl2N3O2S/c1-2-37-30(36)24-18-26(29-22(32)16-20(31)17-23(29)33-24)35-13-11-34(12-14-35)25-15-19-7-3-5-9-27(19)38-28-10-6-4-8-21(25)28/h3-10,16-18,25H,2,11-15H2,1H3/t25-/m1/s1
InChIKeyNZQJJTWDYUGEQL-RUZDIDTESA-N
MW564.54 g/mol
LogP7.29
Rot. Bonds4

About ethyl 5,7-dichloro-4-[4-[(5R)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]quinoline-2-carboxylate

ethyl 5,7-dichloro-4-[4-[(5R)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]quinoline-2-carboxylate (PubChem CID 7005308) has the molecular formula C30H27Cl2N3O2S and a molecular weight of 564.54 g/mol. Its IUPAC name is ethyl 5,7-dichloro-4-[4-[(5R)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,7-dichloro-4-[4-[(5R)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]quinoline-2-carboxylate
PubChem CID7005308
Molecular FormulaC30H27Cl2N3O2S
Molecular Weight564.54 g/mol
Exact Mass563.12
IUPAC Nameethyl 5,7-dichloro-4-[4-[(5R)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(N2CCN([C@@H]3Cc4ccccc4Sc4ccccc43)CC2)c2c(Cl)cc(Cl)cc2n1
InChIInChI=1S/C30H27Cl2N3O2S/c1-2-37-30(36)24-18-26(29-22(32)16-20(31)17-23(29)33-24)35-13-11-34(12-14-35)25-15-19-7-3-5-9-27(19)38-28-10-6-4-8-21(25)28/h3-10,16-18,25H,2,11-15H2,1H3/t25-/m1/s1
InChIKeyNZQJJTWDYUGEQL-RUZDIDTESA-N
XLogP7.29
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.54
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5,7-dichloro-4-[4-[(5R)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]quinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5,7-dichloro-4-[4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium-1-yl]quinoline-2-carboxylic acid
CID 9499371
ethyl 5,7-dichloro-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)quinoline-2-carboxylate
CID 171976518
diethyl 5,7-dichloroquinoline-2,4-dicarboxylate
CID 19747565
ethane;ethyl 4-amino-5,7-dichloroquinoline-2-carboxylate
CID 143442535
1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055980
ethane;ethyl 4-chloro-6-phenylpyridine-2-carboxylate
CID 143874733
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 3038743
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2-phenylacetate
CID 3070440
bis((E)-but-2-enedioic acid);1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 6446722
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(3-methoxypropyl)piperazine
CID 3063533
(Z)-but-2-enedioic acid;1-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 6436533
2-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
CID 3055927

Frequently Asked Questions

What is the IUPAC name of ethyl 5,7-dichloro-4-[4-[(5R)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]quinoline-2-carboxylate?
The IUPAC name of ethyl 5,7-dichloro-4-[4-[(5R)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]quinoline-2-carboxylate (CID 7005308) is ethyl 5,7-dichloro-4-[4-[(5R)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 5,7-dichloro-4-[4-[(5R)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]quinoline-2-carboxylate?
The canonical SMILES for ethyl 5,7-dichloro-4-[4-[(5R)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]quinoline-2-carboxylate is CCOC(=O)c1cc(N2CCN([C@@H]3Cc4ccccc4Sc4ccccc43)CC2)c2c(Cl)cc(Cl)cc2n1.
What is the InChIKey of ethyl 5,7-dichloro-4-[4-[(5R)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]quinoline-2-carboxylate?
The InChIKey is NZQJJTWDYUGEQL-RUZDIDTESA-N. The full InChI is InChI=1S/C30H27Cl2N3O2S/c1-2-37-30(36)24-18-26(29-22(32)16-20(31)17-23(29)33-24)35-13-11-34(12-14-35)25-15-19-7-3-5-9-27(19)38-28-10-6-4-8-21(25)28/h3-10,16-18,25H,2,11-15H2,1H3/t25-/m1/s1.
What are the key properties of ethyl 5,7-dichloro-4-[4-[(5R)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]quinoline-2-carboxylate?
ethyl 5,7-dichloro-4-[4-[(5R)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]quinoline-2-carboxylate has a molecular weight of 564.54 g/mol, XLogP of 7.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7-dichloro-4-[4-[(5R)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]quinoline-2-carboxylate is sourced from PubChem (CID 7005308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).