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

C25H34N2O4S3 — CID 170940845

IUPAC2-[[(3S)-3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetic acid
SMILESCCCC[C@@]1(CC)CN(c2ccccc2)c2cc(SC)c(CSCC(=O)O)cc2S(=O)(=O)N1C
InChIInChI=1S/C25H34N2O4S3/c1-5-7-13-25(6-2)18-27(20-11-9-8-10-12-20)21-15-22(32-4)19(16-33-17-24(28)29)14-23(21)34(30,31)26(25)3/h8-12,14-15H,5-7,13,16-18H2,1-4H3,(H,28,29)/t25-/m0/s1
InChIKeyHGKPHGUYTWRJPB-VWLOTQADSA-N
MW522.76 g/mol
LogP5.84
Rot. Bonds10

About 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

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 (PubChem CID 170940845) has the molecular formula C25H34N2O4S3 and a molecular weight of 522.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(3S)-3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetic acid
PubChem CID170940845
Molecular FormulaC25H34N2O4S3
Molecular Weight522.76 g/mol
Exact Mass522.17
IUPAC Name2-[[(3S)-3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetic acid
SMILESCCCC[C@@]1(CC)CN(c2ccccc2)c2cc(SC)c(CSCC(=O)O)cc2S(=O)(=O)N1C
InChIInChI=1S/C25H34N2O4S3/c1-5-7-13-25(6-2)18-27(20-11-9-8-10-12-20)21-15-22(32-4)19(16-33-17-24(28)29)14-23(21)34(30,31)26(25)3/h8-12,14-15H,5-7,13,16-18H2,1-4H3,(H,28,29)/t25-/m0/s1
InChIKeyHGKPHGUYTWRJPB-VWLOTQADSA-N
XLogP5.84
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.76
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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-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-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
CID 170712143
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
(3S)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 154618625
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-[(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
3-butyl-3,8-dimethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 174198766
ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
CID 170712035

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[C@@]1(CC)CN(c2ccccc2)c2cc(SC)c(CSCC(=O)O)cc2S(=O)(=O)N1C.
What is the InChIKey of 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?
The InChIKey is HGKPHGUYTWRJPB-VWLOTQADSA-N. The full InChI is InChI=1S/C25H34N2O4S3/c1-5-7-13-25(6-2)18-27(20-11-9-8-10-12-20)21-15-22(32-4)19(16-33-17-24(28)29)14-23(21)34(30,31)26(25)3/h8-12,14-15H,5-7,13,16-18H2,1-4H3,(H,28,29)/t25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 522.76 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170940845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).