methyl 2-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-2,4-dihydro-1,5-benzothiazepin-8-yl]methylsulfanyl]-2-methylpropanoate

C28H38FNO2S3 — CID 170712212

IUPACmethyl 2-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-2,4-dihydro-1,5-benzothiazepin-8-yl]methylsulfanyl]-2-methylpropanoate
SMILESCCCCC1(CC)CSc2cc(CSC(C)(C)C(=O)OC)c(SC)cc2N(c2ccc(F)cc2)C1
InChIInChI=1S/C28H38FNO2S3/c1-7-9-14-28(8-2)18-30(22-12-10-21(29)11-13-22)23-16-24(33-6)20(15-25(23)34-19-28)17-35-27(3,4)26(31)32-5/h10-13,15-16H,7-9,14,17-19H2,1-6H3
InChIKeyPFYFBOSVMMDAFE-UHFFFAOYSA-N
MW535.82 g/mol
LogP8.56
Rot. Bonds10

About methyl 2-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-2,4-dihydro-1,5-benzothiazepin-8-yl]methylsulfanyl]-2-methylpropanoate

methyl 2-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-2,4-dihydro-1,5-benzothiazepin-8-yl]methylsulfanyl]-2-methylpropanoate (PubChem CID 170712212) has the molecular formula C28H38FNO2S3 and a molecular weight of 535.82 g/mol. Its IUPAC name is methyl 2-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-2,4-dihydro-1,5-benzothiazepin-8-yl]methylsulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-2,4-dihydro-1,5-benzothiazepin-8-yl]methylsulfanyl]-2-methylpropanoate
PubChem CID170712212
Molecular FormulaC28H38FNO2S3
Molecular Weight535.82 g/mol
Exact Mass535.20
IUPAC Namemethyl 2-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-2,4-dihydro-1,5-benzothiazepin-8-yl]methylsulfanyl]-2-methylpropanoate
SMILESCCCCC1(CC)CSc2cc(CSC(C)(C)C(=O)OC)c(SC)cc2N(c2ccc(F)cc2)C1
InChIInChI=1S/C28H38FNO2S3/c1-7-9-14-28(8-2)18-30(22-12-10-21(29)11-13-22)23-16-24(33-6)20(15-25(23)34-19-28)17-35-27(3,4)26(31)32-5/h10-13,15-16H,7-9,14,17-19H2,1-6H3
InChIKeyPFYFBOSVMMDAFE-UHFFFAOYSA-N
XLogP8.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.82
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-2,4-dihydro-1,5-benzothiazepin-8-yl]methylsulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-2,4-dihydro-1,5-benzothiazepin-8-yl]methylsulfanyl]-2-methylpropanoate (CID 170712212) is methyl 2-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-2,4-dihydro-1,5-benzothiazepin-8-yl]methylsulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-2,4-dihydro-1,5-benzothiazepin-8-yl]methylsulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-2,4-dihydro-1,5-benzothiazepin-8-yl]methylsulfanyl]-2-methylpropanoate is CCCCC1(CC)CSc2cc(CSC(C)(C)C(=O)OC)c(SC)cc2N(c2ccc(F)cc2)C1.
What is the InChIKey of methyl 2-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-2,4-dihydro-1,5-benzothiazepin-8-yl]methylsulfanyl]-2-methylpropanoate?
The InChIKey is PFYFBOSVMMDAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FNO2S3/c1-7-9-14-28(8-2)18-30(22-12-10-21(29)11-13-22)23-16-24(33-6)20(15-25(23)34-19-28)17-35-27(3,4)26(31)32-5/h10-13,15-16H,7-9,14,17-19H2,1-6H3.
What are the key properties of methyl 2-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-2,4-dihydro-1,5-benzothiazepin-8-yl]methylsulfanyl]-2-methylpropanoate?
methyl 2-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-2,4-dihydro-1,5-benzothiazepin-8-yl]methylsulfanyl]-2-methylpropanoate has a molecular weight of 535.82 g/mol, XLogP of 8.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-2,4-dihydro-1,5-benzothiazepin-8-yl]methylsulfanyl]-2-methylpropanoate is sourced from PubChem (CID 170712212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).