4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine

C20H19BrN4O2S2 — CID 59239740

IUPAC4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine
SMILESCCN(CC)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1
InChIInChI=1S/C20H19BrN4O2S2/c1-3-24(4-2)20-23-18(13-28-20)17-12-25(19-16(17)10-14(21)11-22-19)29(26,27)15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3
InChIKeySEKPJEQVFLQYSB-UHFFFAOYSA-N
MW491.44 g/mol
LogP5.01
Rot. Bonds6

About 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine

4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine (PubChem CID 59239740) has the molecular formula C20H19BrN4O2S2 and a molecular weight of 491.44 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine
PubChem CID59239740
Molecular FormulaC20H19BrN4O2S2
Molecular Weight491.44 g/mol
Exact Mass490.01
IUPAC Name4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine
SMILESCCN(CC)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1
InChIInChI=1S/C20H19BrN4O2S2/c1-3-24(4-2)20-23-18(13-28-20)17-12-25(19-16(17)10-14(21)11-22-19)29(26,27)15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3
InChIKeySEKPJEQVFLQYSB-UHFFFAOYSA-N
XLogP5.01
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.44
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine (CID 59239740) is 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine is CCN(CC)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine?
The InChIKey is SEKPJEQVFLQYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O2S2/c1-3-24(4-2)20-23-18(13-28-20)17-12-25(19-16(17)10-14(21)11-22-19)29(26,27)15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3.
What are the key properties of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine?
4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine has a molecular weight of 491.44 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 59239740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).