2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2-phenylacetate

C28H29ClN2O3S — CID 3070440

IUPAC2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2-phenylacetate
SMILESO=C(OCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1)C(O)c1ccccc1
InChIInChI=1S/C28H29ClN2O3S/c29-22-10-11-26-23(19-22)24(18-21-8-4-5-9-25(21)35-26)31-14-12-30(13-15-31)16-17-34-28(33)27(32)20-6-2-1-3-7-20/h1-11,19,24,27,32H,12-18H2
InChIKeyDSGMUBCMUORZRU-UHFFFAOYSA-N
MW509.07 g/mol
LogP4.98
Rot. Bonds6

About 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2-phenylacetate

2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2-phenylacetate (PubChem CID 3070440) has the molecular formula C28H29ClN2O3S and a molecular weight of 509.07 g/mol. Its IUPAC name is 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2-phenylacetate
PubChem CID3070440
Molecular FormulaC28H29ClN2O3S
Molecular Weight509.07 g/mol
Exact Mass508.16
IUPAC Name2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2-phenylacetate
SMILESO=C(OCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1)C(O)c1ccccc1
InChIInChI=1S/C28H29ClN2O3S/c29-22-10-11-26-23(19-22)24(18-21-8-4-5-9-25(21)35-26)31-14-12-30(13-15-31)16-17-34-28(33)27(32)20-6-2-1-3-7-20/h1-11,19,24,27,32H,12-18H2
InChIKeyDSGMUBCMUORZRU-UHFFFAOYSA-N
XLogP4.98
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.07
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2-phenylacetate with MolForge

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Related Compounds

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-6-yl)piperazin-1-yl]ethyl 2-morpholin-4-ylacetate
CID 24840196
2-[4-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl 2-phenoxyacetate
CID 1032864
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(3-methoxypropyl)piperazine
CID 3063533
2-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl]guanidine
CID 50851943
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine
CID 3060051
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-phenylethyl)piperazine;methanesulfonic acid
CID 3042430
(Z)-but-2-enedioic acid;4-[2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethoxy]-4-oxobutanoic acid
CID 172885403
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine;hydrochloride
CID 24842022
2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate
CID 9499584
3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-hydroxy-2,2-diphenylacetate
CID 12853577
1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055980

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2-phenylacetate?
The IUPAC name of 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2-phenylacetate (CID 3070440) is 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2-phenylacetate.
What is the SMILES notation for 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2-phenylacetate?
The canonical SMILES for 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2-phenylacetate is O=C(OCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1)C(O)c1ccccc1.
What is the InChIKey of 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2-phenylacetate?
The InChIKey is DSGMUBCMUORZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O3S/c29-22-10-11-26-23(19-22)24(18-21-8-4-5-9-25(21)35-26)31-14-12-30(13-15-31)16-17-34-28(33)27(32)20-6-2-1-3-7-20/h1-11,19,24,27,32H,12-18H2.
What are the key properties of 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2-phenylacetate?
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2-phenylacetate has a molecular weight of 509.07 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2-phenylacetate is sourced from PubChem (CID 3070440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).