ethyl 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate

C28H42N2O4S3 — CID 174200710

IUPACethyl 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(CSCC(=O)OCC)cc2S(O)(O)N1
InChIInChI=1S/C28H42N2O4S3/c1-5-8-15-28(16-9-6-2)21-30(23-13-11-10-12-14-23)24-18-25(35-4)22(17-26(24)37(32,33)29-28)19-36-20-27(31)34-7-3/h10-14,17-18,29,32-33H,5-9,15-16,19-21H2,1-4H3
InChIKeyHTPXSTFWSAMMQV-UHFFFAOYSA-N
MW566.86 g/mol
LogP8.09
Rot. Bonds13

About ethyl 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate

ethyl 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate (PubChem CID 174200710) has the molecular formula C28H42N2O4S3 and a molecular weight of 566.86 g/mol. Its IUPAC name is ethyl 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
PubChem CID174200710
Molecular FormulaC28H42N2O4S3
Molecular Weight566.86 g/mol
Exact Mass566.23
IUPAC Nameethyl 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(CSCC(=O)OCC)cc2S(O)(O)N1
InChIInChI=1S/C28H42N2O4S3/c1-5-8-15-28(16-9-6-2)21-30(23-13-11-10-12-14-23)24-18-25(35-4)22(17-26(24)37(32,33)29-28)19-36-20-27(31)34-7-3/h10-14,17-18,29,32-33H,5-9,15-16,19-21H2,1-4H3
InChIKeyHTPXSTFWSAMMQV-UHFFFAOYSA-N
XLogP8.09
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.86
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate (CID 174200710) is ethyl 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(CSCC(=O)OCC)cc2S(O)(O)N1.
What is the InChIKey of ethyl 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate?
The InChIKey is HTPXSTFWSAMMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O4S3/c1-5-8-15-28(16-9-6-2)21-30(23-13-11-10-12-14-23)24-18-25(35-4)22(17-26(24)37(32,33)29-28)19-36-20-27(31)34-7-3/h10-14,17-18,29,32-33H,5-9,15-16,19-21H2,1-4H3.
What are the key properties of ethyl 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate?
ethyl 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate has a molecular weight of 566.86 g/mol, XLogP of 8.09, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate is sourced from PubChem (CID 174200710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).