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

C24H31NO4S3 — CID 170940901

IUPAC2-[(3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetic acid
SMILESCCCCC1(C)CN(c2ccccc2)c2cc(SC)c(CSCC(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C24H31NO4S3/c1-4-5-11-24(2)16-25(19-9-7-6-8-10-19)20-13-21(30-3)18(14-31-15-23(26)27)12-22(20)32(28,29)17-24/h6-10,12-13H,4-5,11,14-17H2,1-3H3,(H,26,27)
InChIKeySJXQODFUQJBCAY-UHFFFAOYSA-N
MW493.72 g/mol
LogP5.85
Rot. Bonds9

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

2-[(3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetic acid (PubChem CID 170940901) has the molecular formula C24H31NO4S3 and a molecular weight of 493.72 g/mol. Its IUPAC name is 2-[(3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetic acid
PubChem CID170940901
Molecular FormulaC24H31NO4S3
Molecular Weight493.72 g/mol
Exact Mass493.14
IUPAC Name2-[(3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetic acid
SMILESCCCCC1(C)CN(c2ccccc2)c2cc(SC)c(CSCC(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C24H31NO4S3/c1-4-5-11-24(2)16-25(19-9-7-6-8-10-19)20-13-21(30-3)18(14-31-15-23(26)27)12-22(20)32(28,29)17-24/h6-10,12-13H,4-5,11,14-17H2,1-3H3,(H,26,27)
InChIKeySJXQODFUQJBCAY-UHFFFAOYSA-N
XLogP5.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.72
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(3S)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 154618625
3-butyl-3,8-dimethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 174198766
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
3-[[(3R)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid
CID 155025323
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
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
ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate
CID 156649299
methyl (2S)-3-[[(3S)-3-butyl-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoate
CID 162773339
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetic acid?
The IUPAC name of 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) is 2-[(3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetic acid is CCCCC1(C)CN(c2ccccc2)c2cc(SC)c(CSCC(=O)O)cc2S(=O)(=O)C1.
What is the InChIKey of 2-[(3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetic acid?
The InChIKey is SJXQODFUQJBCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4S3/c1-4-5-11-24(2)16-25(19-9-7-6-8-10-19)20-13-21(30-3)18(14-31-15-23(26)27)12-22(20)32(28,29)17-24/h6-10,12-13H,4-5,11,14-17H2,1-3H3,(H,26,27).
What are the key properties of 2-[(3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetic acid?
2-[(3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetic acid has a molecular weight of 493.72 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 170940901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).