2-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine

C19H18BrN5OS2 — CID 53046769

IUPAC2-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine
SMILESCOCCn1c(SCc2cccc(Br)c2)nnc1-c1sc2ncccc2c1N
InChIInChI=1S/C19H18BrN5OS2/c1-26-9-8-25-17(16-15(21)14-6-3-7-22-18(14)28-16)23-24-19(25)27-11-12-4-2-5-13(20)10-12/h2-7,10H,8-9,11,21H2,1H3
InChIKeyBZRPTCMUWNVWHW-UHFFFAOYSA-N
MW476.43 g/mol
LogP4.84
Rot. Bonds7

About 2-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine

2-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine (PubChem CID 53046769) has the molecular formula C19H18BrN5OS2 and a molecular weight of 476.43 g/mol. Its IUPAC name is 2-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine
PubChem CID53046769
Molecular FormulaC19H18BrN5OS2
Molecular Weight476.43 g/mol
Exact Mass475.01
IUPAC Name2-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine
SMILESCOCCn1c(SCc2cccc(Br)c2)nnc1-c1sc2ncccc2c1N
InChIInChI=1S/C19H18BrN5OS2/c1-26-9-8-25-17(16-15(21)14-6-3-7-22-18(14)28-16)23-24-19(25)27-11-12-4-2-5-13(20)10-12/h2-7,10H,8-9,11,21H2,1H3
InChIKeyBZRPTCMUWNVWHW-UHFFFAOYSA-N
XLogP4.84
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 53046861
2-[5-benzylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine
CID 95060699
3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 23969470
methyl 2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 53046801
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 52991812
5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47158248
3-[(3-bromophenyl)methylsulfanyl]-5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19718984
2-[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine
CID 53046829
3-[(3-bromophenyl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 92645023
4-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770122
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 52991821
2-(4-bromophenyl)thieno[2,3-b]pyridin-3-amine
CID 89447556

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine (CID 53046769) is 2-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine is COCCn1c(SCc2cccc(Br)c2)nnc1-c1sc2ncccc2c1N.
What is the InChIKey of 2-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine?
The InChIKey is BZRPTCMUWNVWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5OS2/c1-26-9-8-25-17(16-15(21)14-6-3-7-22-18(14)28-16)23-24-19(25)27-11-12-4-2-5-13(20)10-12/h2-7,10H,8-9,11,21H2,1H3.
What are the key properties of 2-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine?
2-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine has a molecular weight of 476.43 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 53046769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).