2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid

C24H32N2O6S3 — CID 170940841

IUPAC2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(S(C)(=O)=O)c(CSCC(=O)O)cc2S(=O)(=O)N1
InChIInChI=1S/C24H32N2O6S3/c1-4-6-12-24(5-2)17-26(19-10-8-7-9-11-19)20-14-21(34(3,29)30)18(15-33-16-23(27)28)13-22(20)35(31,32)25-24/h7-11,13-14,25H,4-6,12,15-17H2,1-3H3,(H,27,28)
InChIKeyUUNBGRXCNNYHEZ-UHFFFAOYSA-N
MW540.73 g/mol
LogP4.18
Rot. Bonds10

About 2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid

2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid (PubChem CID 170940841) has the molecular formula C24H32N2O6S3 and a molecular weight of 540.73 g/mol. Its IUPAC name is 2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid
PubChem CID170940841
Molecular FormulaC24H32N2O6S3
Molecular Weight540.73 g/mol
Exact Mass540.14
IUPAC Name2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(S(C)(=O)=O)c(CSCC(=O)O)cc2S(=O)(=O)N1
InChIInChI=1S/C24H32N2O6S3/c1-4-6-12-24(5-2)17-26(19-10-8-7-9-11-19)20-14-21(34(3,29)30)18(15-33-16-23(27)28)13-22(20)35(31,32)25-24/h7-11,13-14,25H,4-6,12,15-17H2,1-3H3,(H,27,28)
InChIKeyUUNBGRXCNNYHEZ-UHFFFAOYSA-N
XLogP4.18
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.73
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(3-butyl-3-ethyl-2-methylphosphanyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid
CID 174198965
2-[[(3S)-3-butyl-3-methyl-7-methylsulfinyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetic acid
CID 177169353
2-[[(3R)-3-butyl-3-methyl-7-methylsulfinyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetic acid
CID 177169343
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-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
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
2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)-N-(2-methylsulfonylethyl)acetamide
CID 123892785
2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid
CID 87886755
(Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 146268920
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid (CID 170940841) is 2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid is CCCCC1(CC)CN(c2ccccc2)c2cc(S(C)(=O)=O)c(CSCC(=O)O)cc2S(=O)(=O)N1.
What is the InChIKey of 2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid?
The InChIKey is UUNBGRXCNNYHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6S3/c1-4-6-12-24(5-2)17-26(19-10-8-7-9-11-19)20-14-21(34(3,29)30)18(15-33-16-23(27)28)13-22(20)35(31,32)25-24/h7-11,13-14,25H,4-6,12,15-17H2,1-3H3,(H,27,28).
What are the key properties of 2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid?
2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid has a molecular weight of 540.73 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 170940841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).