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

C40H39Br2ClN8O4S4 — CID 157448359

IUPAC4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;benzenesulfonyl chloride;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-diethyl-1,3-thiazol-2-amine
SMILESCCN(CC)c1nc(-c2c[nH]c3ncc(Br)cc23)cs1.CCN(CC)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1.O=S(=O)(Cl)c1ccccc1
InChIInChI=1S/C20H19BrN4O2S2.C14H15BrN4S.C6H5ClO2S/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;1-3-19(4-2)14-18-12(8-20-14)11-7-17-13-10(11)5-9(15)6-16-13;7-10(8,9)6-4-2-1-3-5-6/h5-13H,3-4H2,1-2H3;5-8H,3-4H2,1-2H3,(H,16,17);1-5H
InChIKeyBSMOOKWKPXOUEX-UHFFFAOYSA-N
MW1019.33 g/mol
LogP10.91
Rot. Bonds11

About 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;benzenesulfonyl chloride;4-(5-bromo-1H-pyrrolo[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;benzenesulfonyl chloride;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-diethyl-1,3-thiazol-2-amine (PubChem CID 157448359) has the molecular formula C40H39Br2ClN8O4S4 and a molecular weight of 1019.33 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;benzenesulfonyl chloride;4-(5-bromo-1H-pyrrolo[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;benzenesulfonyl chloride;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-diethyl-1,3-thiazol-2-amine
PubChem CID157448359
Molecular FormulaC40H39Br2ClN8O4S4
Molecular Weight1019.33 g/mol
Exact Mass1016.00
IUPAC Name4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;benzenesulfonyl chloride;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-diethyl-1,3-thiazol-2-amine
SMILESCCN(CC)c1nc(-c2c[nH]c3ncc(Br)cc23)cs1.CCN(CC)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1.O=S(=O)(Cl)c1ccccc1
InChIInChI=1S/C20H19BrN4O2S2.C14H15BrN4S.C6H5ClO2S/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;1-3-19(4-2)14-18-12(8-20-14)11-7-17-13-10(11)5-9(15)6-16-13;7-10(8,9)6-4-2-1-3-5-6/h5-13H,3-4H2,1-2H3;5-8H,3-4H2,1-2H3,(H,16,17);1-5H
InChIKeyBSMOOKWKPXOUEX-UHFFFAOYSA-N
XLogP10.91
TPSA147.04 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.33
LogP ≤ 510.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;benzenesulfonyl chloride;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-diethyl-1,3-thiazol-2-amine with MolForge

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Related Compounds

4-(5-bromo-1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
CID 155805042
4-(5-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
CID 171355311
1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carbothioamide;2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;3-bromo-1,1,1-trifluoropropan-2-one;methane
CID 157790750
4-[1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yl-1,3-thiazole;tert-butyl 4-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
CID 158661001
4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
CID 155806653
4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
CID 155809952
4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
CID 155811358
3-(benzenesulfonyl)-N-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]propanamide
CID 57633043
4-[1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yl-1,3-thiazole
CID 59128679
4-[1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
CID 59128698
2-[1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole
CID 59239676
4-[1-(Benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole
CID 59239683

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;benzenesulfonyl chloride;4-(5-bromo-1H-pyrrolo[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;benzenesulfonyl chloride;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-diethyl-1,3-thiazol-2-amine (CID 157448359) is 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;benzenesulfonyl chloride;4-(5-bromo-1H-pyrrolo[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;benzenesulfonyl chloride;4-(5-bromo-1H-pyrrolo[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;benzenesulfonyl chloride;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-diethyl-1,3-thiazol-2-amine is CCN(CC)c1nc(-c2c[nH]c3ncc(Br)cc23)cs1.CCN(CC)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1.O=S(=O)(Cl)c1ccccc1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;benzenesulfonyl chloride;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-diethyl-1,3-thiazol-2-amine?
The InChIKey is BSMOOKWKPXOUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O2S2.C14H15BrN4S.C6H5ClO2S/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;1-3-19(4-2)14-18-12(8-20-14)11-7-17-13-10(11)5-9(15)6-16-13;7-10(8,9)6-4-2-1-3-5-6/h5-13H,3-4H2,1-2H3;5-8H,3-4H2,1-2H3,(H,16,17);1-5H.
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;benzenesulfonyl chloride;4-(5-bromo-1H-pyrrolo[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;benzenesulfonyl chloride;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-diethyl-1,3-thiazol-2-amine has a molecular weight of 1019.33 g/mol, XLogP of 10.91, 11 rotatable bonds, 1 hydrogen bond donors, and 13 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;benzenesulfonyl chloride;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-diethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 157448359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).