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

C28H32FN3O4S2 — CID 170192718

IUPAC3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-methylamino]-2-fluorobenzoic acid
SMILESCCCCC1CN(c2ccccc2)c2cc(SC)c(N(C)c3cccc(C(=O)O)c3F)cc2S(=O)(=O)N1C
InChIInChI=1S/C28H32FN3O4S2/c1-5-6-11-20-18-32(19-12-8-7-9-13-19)24-16-25(37-4)23(17-26(24)38(35,36)31(20)3)30(2)22-15-10-14-21(27(22)29)28(33)34/h7-10,12-17,20H,5-6,11,18H2,1-4H3,(H,33,34)
InChIKeyBUMBAVQVIDCXAN-UHFFFAOYSA-N
MW557.71 g/mol
LogP6.34
Rot. Bonds8

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

3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-methylamino]-2-fluorobenzoic acid (PubChem CID 170192718) has the molecular formula C28H32FN3O4S2 and a molecular weight of 557.71 g/mol. Its IUPAC name is 3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-methylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-methylamino]-2-fluorobenzoic acid
PubChem CID170192718
Molecular FormulaC28H32FN3O4S2
Molecular Weight557.71 g/mol
Exact Mass557.18
IUPAC Name3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-methylamino]-2-fluorobenzoic acid
SMILESCCCCC1CN(c2ccccc2)c2cc(SC)c(N(C)c3cccc(C(=O)O)c3F)cc2S(=O)(=O)N1C
InChIInChI=1S/C28H32FN3O4S2/c1-5-6-11-20-18-32(19-12-8-7-9-13-19)24-16-25(37-4)23(17-26(24)38(35,36)31(20)3)30(2)22-15-10-14-21(27(22)29)28(33)34/h7-10,12-17,20H,5-6,11,18H2,1-4H3,(H,33,34)
InChIKeyBUMBAVQVIDCXAN-UHFFFAOYSA-N
XLogP6.34
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.71
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid
CID 169162039
4-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid
CID 170192329
methyl 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluoroprop-2-enoate
CID 174110658
3-[[(3R)-3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-methoxypropanoic acid
CID 166153124
(2R)-3-[[(3R)-3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-methoxy-2-methylpropanoic acid
CID 166505254
ethyl (E)-3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)prop-2-enoate
CID 169161993
5-(3-butyl-7-formyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid
CID 170963923
3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-5-methylbenzoic acid
CID 170192291
3-(4-fluorobutyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol
CID 169162413
3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 175983628
tert-butyl (E)-4-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]but-2-enoate
CID 169162081
(3R)-8-bromo-3-butyl-7-fluoro-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 170964138

Frequently Asked Questions

What is the IUPAC name of 3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-methylamino]-2-fluorobenzoic acid?
The IUPAC name of 3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-methylamino]-2-fluorobenzoic acid (CID 170192718) is 3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-methylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-methylamino]-2-fluorobenzoic acid?
The canonical SMILES for 3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-methylamino]-2-fluorobenzoic acid is CCCCC1CN(c2ccccc2)c2cc(SC)c(N(C)c3cccc(C(=O)O)c3F)cc2S(=O)(=O)N1C.
What is the InChIKey of 3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-methylamino]-2-fluorobenzoic acid?
The InChIKey is BUMBAVQVIDCXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4S2/c1-5-6-11-20-18-32(19-12-8-7-9-13-19)24-16-25(37-4)23(17-26(24)38(35,36)31(20)3)30(2)22-15-10-14-21(27(22)29)28(33)34/h7-10,12-17,20H,5-6,11,18H2,1-4H3,(H,33,34).
What are the key properties of 3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-methylamino]-2-fluorobenzoic acid?
3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-methylamino]-2-fluorobenzoic acid has a molecular weight of 557.71 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-methylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 170192718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).