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

C29H42N2O2S3 — CID 170712143

IUPACethyl 2-[(3,3-dibutyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(CSCC(=O)OCC)cc2SN1C
InChIInChI=1S/C29H42N2O2S3/c1-6-9-16-29(17-10-7-2)22-31(24-14-12-11-13-15-24)25-19-26(34-5)23(18-27(25)36-30(29)4)20-35-21-28(32)33-8-3/h11-15,18-19H,6-10,16-17,20-22H2,1-5H3
InChIKeyRBSWMRSMZYRXKQ-UHFFFAOYSA-N
MW546.87 g/mol
LogP8.41
Rot. Bonds13

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

ethyl 2-[(3,3-dibutyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate (PubChem CID 170712143) has the molecular formula C29H42N2O2S3 and a molecular weight of 546.87 g/mol. Its IUPAC name is ethyl 2-[(3,3-dibutyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3,3-dibutyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
PubChem CID170712143
Molecular FormulaC29H42N2O2S3
Molecular Weight546.87 g/mol
Exact Mass546.24
IUPAC Nameethyl 2-[(3,3-dibutyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(CSCC(=O)OCC)cc2SN1C
InChIInChI=1S/C29H42N2O2S3/c1-6-9-16-29(17-10-7-2)22-31(24-14-12-11-13-15-24)25-19-26(34-5)23(18-27(25)36-30(29)4)20-35-21-28(32)33-8-3/h11-15,18-19H,6-10,16-17,20-22H2,1-5H3
InChIKeyRBSWMRSMZYRXKQ-UHFFFAOYSA-N
XLogP8.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.87
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
CID 170712035
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
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-butyl-3-ethyl-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetate
CID 170940916
(Z)-3-[(3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 146272172
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-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetic acid
CID 170940901
2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid
CID 139478217
ethyl 2-[[3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-2-[(4-methoxyphenyl)methyl]-5-phenyl-4H-1λ4,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetate
CID 174200916
3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 154673983
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]-2-methoxypropanoic acid
CID 154674016

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,3-dibutyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[(3,3-dibutyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate (CID 170712143) is ethyl 2-[(3,3-dibutyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3,3-dibutyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3,3-dibutyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(CSCC(=O)OCC)cc2SN1C.
What is the InChIKey of ethyl 2-[(3,3-dibutyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate?
The InChIKey is RBSWMRSMZYRXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O2S3/c1-6-9-16-29(17-10-7-2)22-31(24-14-12-11-13-15-24)25-19-26(34-5)23(18-27(25)36-30(29)4)20-35-21-28(32)33-8-3/h11-15,18-19H,6-10,16-17,20-22H2,1-5H3.
What are the key properties of ethyl 2-[(3,3-dibutyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate?
ethyl 2-[(3,3-dibutyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate has a molecular weight of 546.87 g/mol, XLogP of 8.41, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,3-dibutyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate is sourced from PubChem (CID 170712143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).