4-[[(3R)-3-(3,3-difluorobutyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-1-methylpyrazole-3-carboxylic acid

C26H30F2N4O5S2 — CID 176716799

IUPAC4-[[(3R)-3-(3,3-difluorobutyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-1-methylpyrazole-3-carboxylic acid
SMILESCSc1cc2c(cc1OCc1cn(C)nc1C(=O)O)S(=O)(=O)N(C)[C@H](CCC(C)(F)F)CN2c1ccccc1
InChIInChI=1S/C26H30F2N4O5S2/c1-26(27,28)11-10-19-15-32(18-8-6-5-7-9-18)20-12-22(38-4)21(13-23(20)39(35,36)31(19)3)37-16-17-14-30(2)29-24(17)25(33)34/h5-9,12-14,19H,10-11,15-16H2,1-4H3,(H,33,34)/t19-/m1/s1
InChIKeyLWMAYFXTONIRMJ-LJQANCHMSA-N
MW580.68 g/mol
LogP5.00
Rot. Bonds9

About 4-[[(3R)-3-(3,3-difluorobutyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-1-methylpyrazole-3-carboxylic acid

4-[[(3R)-3-(3,3-difluorobutyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 176716799) has the molecular formula C26H30F2N4O5S2 and a molecular weight of 580.68 g/mol. Its IUPAC name is 4-[[(3R)-3-(3,3-difluorobutyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[(3R)-3-(3,3-difluorobutyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID176716799
Molecular FormulaC26H30F2N4O5S2
Molecular Weight580.68 g/mol
Exact Mass580.16
IUPAC Name4-[[(3R)-3-(3,3-difluorobutyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-1-methylpyrazole-3-carboxylic acid
SMILESCSc1cc2c(cc1OCc1cn(C)nc1C(=O)O)S(=O)(=O)N(C)[C@H](CCC(C)(F)F)CN2c1ccccc1
InChIInChI=1S/C26H30F2N4O5S2/c1-26(27,28)11-10-19-15-32(18-8-6-5-7-9-18)20-12-22(38-4)21(13-23(20)39(35,36)31(19)3)37-16-17-14-30(2)29-24(17)25(33)34/h5-9,12-14,19H,10-11,15-16H2,1-4H3,(H,33,34)/t19-/m1/s1
InChIKeyLWMAYFXTONIRMJ-LJQANCHMSA-N
XLogP5.00
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.68
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[(3R)-3-(3,3-difluorobutyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-1-methylpyrazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-(3,3-difluorobutyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[[(3R)-3-(3,3-difluorobutyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-1-methylpyrazole-3-carboxylic acid (CID 176716799) is 4-[[(3R)-3-(3,3-difluorobutyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[(3R)-3-(3,3-difluorobutyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[(3R)-3-(3,3-difluorobutyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-1-methylpyrazole-3-carboxylic acid is CSc1cc2c(cc1OCc1cn(C)nc1C(=O)O)S(=O)(=O)N(C)[C@H](CCC(C)(F)F)CN2c1ccccc1.
What is the InChIKey of 4-[[(3R)-3-(3,3-difluorobutyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is LWMAYFXTONIRMJ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H30F2N4O5S2/c1-26(27,28)11-10-19-15-32(18-8-6-5-7-9-18)20-12-22(38-4)21(13-23(20)39(35,36)31(19)3)37-16-17-14-30(2)29-24(17)25(33)34/h5-9,12-14,19H,10-11,15-16H2,1-4H3,(H,33,34)/t19-/m1/s1.
What are the key properties of 4-[[(3R)-3-(3,3-difluorobutyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-1-methylpyrazole-3-carboxylic acid?
4-[[(3R)-3-(3,3-difluorobutyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 580.68 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-(3,3-difluorobutyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 176716799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).