3-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]thiophene-2-carboxamide

C12H13BrN2OS2 — CID 47317475

IUPAC3-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]thiophene-2-carboxamide
SMILESCc1nc(C)c(C(C)NC(=O)c2sccc2Br)s1
InChIInChI=1S/C12H13BrN2OS2/c1-6-10(18-8(3)14-6)7(2)15-12(16)11-9(13)4-5-17-11/h4-5,7H,1-3H3,(H,15,16)
InChIKeyXOWCQHQGSYNTNH-UHFFFAOYSA-N
MW345.29 g/mol
LogP4.07
Rot. Bonds3

About 3-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]thiophene-2-carboxamide

3-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]thiophene-2-carboxamide (PubChem CID 47317475) has the molecular formula C12H13BrN2OS2 and a molecular weight of 345.29 g/mol. Its IUPAC name is 3-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]thiophene-2-carboxamide
PubChem CID47317475
Molecular FormulaC12H13BrN2OS2
Molecular Weight345.29 g/mol
Exact Mass343.97
IUPAC Name3-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]thiophene-2-carboxamide
SMILESCc1nc(C)c(C(C)NC(=O)c2sccc2Br)s1
InChIInChI=1S/C12H13BrN2OS2/c1-6-10(18-8(3)14-6)7(2)15-12(16)11-9(13)4-5-17-11/h4-5,7H,1-3H3,(H,15,16)
InChIKeyXOWCQHQGSYNTNH-UHFFFAOYSA-N
XLogP4.07
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]thiophene-2-carboxamide (CID 47317475) is 3-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]thiophene-2-carboxamide is Cc1nc(C)c(C(C)NC(=O)c2sccc2Br)s1.
What is the InChIKey of 3-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is XOWCQHQGSYNTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS2/c1-6-10(18-8(3)14-6)7(2)15-12(16)11-9(13)4-5-17-11/h4-5,7H,1-3H3,(H,15,16).
What are the key properties of 3-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]thiophene-2-carboxamide?
3-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 345.29 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 47317475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).