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

C28H40N2O2S3 — CID 170712035

IUPACethyl 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(CSCC(=O)OCC)cc2SN1
InChIInChI=1S/C28H40N2O2S3/c1-5-8-15-28(16-9-6-2)21-30(23-13-11-10-12-14-23)24-18-25(33-4)22(17-26(24)35-29-28)19-34-20-27(31)32-7-3/h10-14,17-18,29H,5-9,15-16,19-21H2,1-4H3
InChIKeyVWVJTBFPXZRFLG-UHFFFAOYSA-N
MW532.84 g/mol
LogP8.07
Rot. Bonds13

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

ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate (PubChem CID 170712035) has the molecular formula C28H40N2O2S3 and a molecular weight of 532.84 g/mol. Its IUPAC name is ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
PubChem CID170712035
Molecular FormulaC28H40N2O2S3
Molecular Weight532.84 g/mol
Exact Mass532.23
IUPAC Nameethyl 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(CSCC(=O)OCC)cc2SN1
InChIInChI=1S/C28H40N2O2S3/c1-5-8-15-28(16-9-6-2)21-30(23-13-11-10-12-14-23)24-18-25(33-4)22(17-26(24)35-29-28)19-34-20-27(31)32-7-3/h10-14,17-18,29H,5-9,15-16,19-21H2,1-4H3
InChIKeyVWVJTBFPXZRFLG-UHFFFAOYSA-N
XLogP8.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.84
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

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
ethyl 2-[(3,3-dibutyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
CID 170712143
ethyl 2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetate
CID 170940821
3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-ol
CID 57123939
2-[(3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetic acid
CID 170940901
2-[[(3S)-3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetic acid
CID 170940845
2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid
CID 139478217
ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate
CID 156649299
3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 154673983
2-amino-3-[[(3S)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]propanoic acid
CID 155025239
2-amino-3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]propanoic acid
CID 154618776
2-[(3-butyl-7-methoxy-5-phenyl-3,4-dihydro-2H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid
CID 170712185

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate (CID 170712035) is ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(CSCC(=O)OCC)cc2SN1.
What is the InChIKey of ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate?
The InChIKey is VWVJTBFPXZRFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2S3/c1-5-8-15-28(16-9-6-2)21-30(23-13-11-10-12-14-23)24-18-25(33-4)22(17-26(24)35-29-28)19-34-20-27(31)32-7-3/h10-14,17-18,29H,5-9,15-16,19-21H2,1-4H3.
What are the key properties of ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate?
ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate has a molecular weight of 532.84 g/mol, XLogP of 8.07, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate is sourced from PubChem (CID 170712035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).