3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid

C28H32ClFN4O5S2 — CID 146403277

IUPAC3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid
SMILESCCC1CN(Cc2cc(C(c3ccc4c(nnn4CC)c3F)C(C)(C)C(=O)O)sc2Cl)S(O)(O)c2ccccc2O1
InChIInChI=1S/C28H32ClFN4O5S2/c1-5-17-15-33(41(37,38)22-10-8-7-9-20(22)39-17)14-16-13-21(40-26(16)29)23(28(3,4)27(35)36)18-11-12-19-25(24(18)30)31-32-34(19)6-2/h7-13,17,23,37-38H,5-6,14-15H2,1-4H3,(H,35,36)
InChIKeyWMQGBYFDWJOYNC-UHFFFAOYSA-N
MW623.17 g/mol
LogP7.25
Rot. Bonds8

About 3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid

3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid (PubChem CID 146403277) has the molecular formula C28H32ClFN4O5S2 and a molecular weight of 623.17 g/mol. Its IUPAC name is 3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid
PubChem CID146403277
Molecular FormulaC28H32ClFN4O5S2
Molecular Weight623.17 g/mol
Exact Mass622.15
IUPAC Name3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid
SMILESCCC1CN(Cc2cc(C(c3ccc4c(nnn4CC)c3F)C(C)(C)C(=O)O)sc2Cl)S(O)(O)c2ccccc2O1
InChIInChI=1S/C28H32ClFN4O5S2/c1-5-17-15-33(41(37,38)22-10-8-7-9-20(22)39-17)14-16-13-21(40-26(16)29)23(28(3,4)27(35)36)18-11-12-19-25(24(18)30)31-32-34(19)6-2/h7-13,17,23,37-38H,5-6,14-15H2,1-4H3,(H,35,36)
InChIKeyWMQGBYFDWJOYNC-UHFFFAOYSA-N
XLogP7.25
TPSA120.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.17
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

(3S)-3-[5-chloro-4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135143071
(3R)-3-[5-chloro-4-[[(4S)-1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 146403372
3-[4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 146403299
3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 146403307
3-[4-chloro-3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135123522
3-[4-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl)methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 146403306
benzyl (3S)-3-[5-chloro-4-[[(4S)-4,8-dimethyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 159736903
benzyl (3S)-3-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 135143481
(3R)-3-[5-chloro-4-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 146408248
N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide
CID 135123544
N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-methylsulfanylpyrimidine-5-carboxamide
CID 135124068
methyl 2-[5-[[3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]pyrimidin-2-yl]oxyacetate
CID 135123593

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid (CID 146403277) is 3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid is CCC1CN(Cc2cc(C(c3ccc4c(nnn4CC)c3F)C(C)(C)C(=O)O)sc2Cl)S(O)(O)c2ccccc2O1.
What is the InChIKey of 3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid?
The InChIKey is WMQGBYFDWJOYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN4O5S2/c1-5-17-15-33(41(37,38)22-10-8-7-9-20(22)39-17)14-16-13-21(40-26(16)29)23(28(3,4)27(35)36)18-11-12-19-25(24(18)30)31-32-34(19)6-2/h7-13,17,23,37-38H,5-6,14-15H2,1-4H3,(H,35,36).
What are the key properties of 3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid?
3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid has a molecular weight of 623.17 g/mol, XLogP of 7.25, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 146403277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).