N-(1,1-dihydroxythian-4-yl)-2-methyl-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-3-sulfonamide

C18H20F3N3O4S3 — CID 25119568

IUPACN-(1,1-dihydroxythian-4-yl)-2-methyl-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-3-sulfonamide
SMILESCc1sc(-c2ccnc3[nH]c(C(F)(F)F)cc23)cc1S(=O)(=O)NC1CCS(O)(O)CC1
InChIInChI=1S/C18H20F3N3O4S3/c1-10-15(31(27,28)24-11-3-6-30(25,26)7-4-11)9-14(29-10)12-2-5-22-17-13(12)8-16(23-17)18(19,20)21/h2,5,8-9,11,24-26H,3-4,6-7H2,1H3,(H,22,23)
InChIKeyZPCYZBGBTVLUEG-UHFFFAOYSA-N
MW495.57 g/mol
LogP4.81
Rot. Bonds4

About N-(1,1-dihydroxythian-4-yl)-2-methyl-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-3-sulfonamide

N-(1,1-dihydroxythian-4-yl)-2-methyl-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-3-sulfonamide (PubChem CID 25119568) has the molecular formula C18H20F3N3O4S3 and a molecular weight of 495.57 g/mol. Its IUPAC name is N-(1,1-dihydroxythian-4-yl)-2-methyl-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(1,1-dihydroxythian-4-yl)-2-methyl-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-3-sulfonamide
PubChem CID25119568
Molecular FormulaC18H20F3N3O4S3
Molecular Weight495.57 g/mol
Exact Mass495.06
IUPAC NameN-(1,1-dihydroxythian-4-yl)-2-methyl-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-3-sulfonamide
SMILESCc1sc(-c2ccnc3[nH]c(C(F)(F)F)cc23)cc1S(=O)(=O)NC1CCS(O)(O)CC1
InChIInChI=1S/C18H20F3N3O4S3/c1-10-15(31(27,28)24-11-3-6-30(25,26)7-4-11)9-14(29-10)12-2-5-22-17-13(12)8-16(23-17)18(19,20)21/h2,5,8-9,11,24-26H,3-4,6-7H2,1H3,(H,22,23)
InChIKeyZPCYZBGBTVLUEG-UHFFFAOYSA-N
XLogP4.81
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dihydroxythian-4-yl)-2-methyl-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-3-sulfonamide?
The IUPAC name of N-(1,1-dihydroxythian-4-yl)-2-methyl-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-3-sulfonamide (CID 25119568) is N-(1,1-dihydroxythian-4-yl)-2-methyl-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-3-sulfonamide.
What is the SMILES notation for N-(1,1-dihydroxythian-4-yl)-2-methyl-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-3-sulfonamide?
The canonical SMILES for N-(1,1-dihydroxythian-4-yl)-2-methyl-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-3-sulfonamide is Cc1sc(-c2ccnc3[nH]c(C(F)(F)F)cc23)cc1S(=O)(=O)NC1CCS(O)(O)CC1.
What is the InChIKey of N-(1,1-dihydroxythian-4-yl)-2-methyl-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-3-sulfonamide?
The InChIKey is ZPCYZBGBTVLUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4S3/c1-10-15(31(27,28)24-11-3-6-30(25,26)7-4-11)9-14(29-10)12-2-5-22-17-13(12)8-16(23-17)18(19,20)21/h2,5,8-9,11,24-26H,3-4,6-7H2,1H3,(H,22,23).
What are the key properties of N-(1,1-dihydroxythian-4-yl)-2-methyl-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-3-sulfonamide?
N-(1,1-dihydroxythian-4-yl)-2-methyl-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-3-sulfonamide has a molecular weight of 495.57 g/mol, XLogP of 4.81, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dihydroxythian-4-yl)-2-methyl-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-3-sulfonamide is sourced from PubChem (CID 25119568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).