2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one

C22H20N4O3S2 — CID 24986677

IUPAC2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
SMILESCC1(C)CNC(=O)c2sc(-c3ccnc4c3ccn4S(=O)(=O)c3ccccc3)nc2C1
InChIInChI=1S/C22H20N4O3S2/c1-22(2)12-17-18(20(27)24-13-22)30-21(25-17)16-8-10-23-19-15(16)9-11-26(19)31(28,29)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H,24,27)
InChIKeyULZQLGFTXVHUMH-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.71
Rot. Bonds3

About 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one

2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one (PubChem CID 24986677) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
PubChem CID24986677
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC Name2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
SMILESCC1(C)CNC(=O)c2sc(-c3ccnc4c3ccn4S(=O)(=O)c3ccccc3)nc2C1
InChIInChI=1S/C22H20N4O3S2/c1-22(2)12-17-18(20(27)24-13-22)30-21(25-17)16-8-10-23-19-15(16)9-11-26(19)31(28,29)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H,24,27)
InChIKeyULZQLGFTXVHUMH-UHFFFAOYSA-N
XLogP3.71
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one?
The IUPAC name of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one (CID 24986677) is 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one.
What is the SMILES notation for 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one?
The canonical SMILES for 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one is CC1(C)CNC(=O)c2sc(-c3ccnc4c3ccn4S(=O)(=O)c3ccccc3)nc2C1.
What is the InChIKey of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one?
The InChIKey is ULZQLGFTXVHUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-22(2)12-17-18(20(27)24-13-22)30-21(25-17)16-8-10-23-19-15(16)9-11-26(19)31(28,29)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H,24,27).
What are the key properties of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one?
2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one has a molecular weight of 452.56 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one is sourced from PubChem (CID 24986677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).