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

C23H30N2O5S3 — CID 177169353

IUPAC2-[[(3S)-3-butyl-3-methyl-7-methylsulfinyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetic acid
SMILESCCCC[C@@]1(C)CN(c2ccccc2)c2cc(S(C)=O)c(CSCC(=O)O)cc2S(=O)(=O)N1
InChIInChI=1S/C23H30N2O5S3/c1-4-5-11-23(2)16-25(18-9-7-6-8-10-18)19-13-20(32(3)28)17(14-31-15-22(26)27)12-21(19)33(29,30)24-23/h6-10,12-13,24H,4-5,11,14-16H2,1-3H3,(H,26,27)/t23-,32?/m0/s1
InChIKeyVQIBTOCWSDUHEA-SZGIACGNSA-N
MW510.70 g/mol
LogP4.12
Rot. Bonds9

About 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

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 (PubChem CID 177169353) has the molecular formula C23H30N2O5S3 and a molecular weight of 510.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(3S)-3-butyl-3-methyl-7-methylsulfinyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetic acid
PubChem CID177169353
Molecular FormulaC23H30N2O5S3
Molecular Weight510.70 g/mol
Exact Mass510.13
IUPAC Name2-[[(3S)-3-butyl-3-methyl-7-methylsulfinyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetic acid
SMILESCCCC[C@@]1(C)CN(c2ccccc2)c2cc(S(C)=O)c(CSCC(=O)O)cc2S(=O)(=O)N1
InChIInChI=1S/C23H30N2O5S3/c1-4-5-11-23(2)16-25(18-9-7-6-8-10-18)19-13-20(32(3)28)17(14-31-15-22(26)27)12-21(19)33(29,30)24-23/h6-10,12-13,24H,4-5,11,14-16H2,1-3H3,(H,26,27)/t23-,32?/m0/s1
InChIKeyVQIBTOCWSDUHEA-SZGIACGNSA-N
XLogP4.12
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.70
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[(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
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-butyl-3-ethyl-2-methylphosphanyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid
CID 174198965
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
3,3-dibutyl-7-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 146268746
(3S)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 154618625
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-7-(dimethylamino)-3-methyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 154618730
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[C@@]1(C)CN(c2ccccc2)c2cc(S(C)=O)c(CSCC(=O)O)cc2S(=O)(=O)N1.
What is the InChIKey of 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?
The InChIKey is VQIBTOCWSDUHEA-SZGIACGNSA-N. The full InChI is InChI=1S/C23H30N2O5S3/c1-4-5-11-23(2)16-25(18-9-7-6-8-10-18)19-13-20(32(3)28)17(14-31-15-22(26)27)12-21(19)33(29,30)24-23/h6-10,12-13,24H,4-5,11,14-16H2,1-3H3,(H,26,27)/t23-,32?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 510.70 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177169353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).