5-bromo-N-[(4-hydroxythian-4-yl)methyl]-3-methylfuran-2-carboxamide

C12H16BrNO3S — CID 111484647

IUPAC5-bromo-N-[(4-hydroxythian-4-yl)methyl]-3-methylfuran-2-carboxamide
SMILESCc1cc(Br)oc1C(=O)NCC1(O)CCSCC1
InChIInChI=1S/C12H16BrNO3S/c1-8-6-9(13)17-10(8)11(15)14-7-12(16)2-4-18-5-3-12/h6,16H,2-5,7H2,1H3,(H,14,15)
InChIKeyKAFADFXCFWCFCY-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.34
Rot. Bonds3

About 5-bromo-N-[(4-hydroxythian-4-yl)methyl]-3-methylfuran-2-carboxamide

5-bromo-N-[(4-hydroxythian-4-yl)methyl]-3-methylfuran-2-carboxamide (PubChem CID 111484647) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 5-bromo-N-[(4-hydroxythian-4-yl)methyl]-3-methylfuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(4-hydroxythian-4-yl)methyl]-3-methylfuran-2-carboxamide
PubChem CID111484647
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name5-bromo-N-[(4-hydroxythian-4-yl)methyl]-3-methylfuran-2-carboxamide
SMILESCc1cc(Br)oc1C(=O)NCC1(O)CCSCC1
InChIInChI=1S/C12H16BrNO3S/c1-8-6-9(13)17-10(8)11(15)14-7-12(16)2-4-18-5-3-12/h6,16H,2-5,7H2,1H3,(H,14,15)
InChIKeyKAFADFXCFWCFCY-UHFFFAOYSA-N
XLogP2.34
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide
CID 111484729
3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
CID 111596827
2-bromo-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 71989703
2-fluoro-N-[(4-hydroxythian-4-yl)methyl]-5-methylbenzamide
CID 71989711
3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484646
N-benzyl-5-bromo-3-methylfuran-2-carboxamide
CID 47242031
3-[(dimethylamino)methyl]-N-[(4-hydroxythian-4-yl)methyl]-1-benzofuran-2-carboxamide
CID 111484704
4-ethyl-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484723
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484978
N-[(4-hydroxythian-4-yl)methyl]-2-methylpyridine-3-carboxamide
CID 111484670
1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea
CID 97003268
N-[(4-hydroxythian-4-yl)methyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide
CID 111484714

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-hydroxythian-4-yl)methyl]-3-methylfuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(4-hydroxythian-4-yl)methyl]-3-methylfuran-2-carboxamide (CID 111484647) is 5-bromo-N-[(4-hydroxythian-4-yl)methyl]-3-methylfuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(4-hydroxythian-4-yl)methyl]-3-methylfuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(4-hydroxythian-4-yl)methyl]-3-methylfuran-2-carboxamide is Cc1cc(Br)oc1C(=O)NCC1(O)CCSCC1.
What is the InChIKey of 5-bromo-N-[(4-hydroxythian-4-yl)methyl]-3-methylfuran-2-carboxamide?
The InChIKey is KAFADFXCFWCFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-8-6-9(13)17-10(8)11(15)14-7-12(16)2-4-18-5-3-12/h6,16H,2-5,7H2,1H3,(H,14,15).
What are the key properties of 5-bromo-N-[(4-hydroxythian-4-yl)methyl]-3-methylfuran-2-carboxamide?
5-bromo-N-[(4-hydroxythian-4-yl)methyl]-3-methylfuran-2-carboxamide has a molecular weight of 334.24 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-hydroxythian-4-yl)methyl]-3-methylfuran-2-carboxamide is sourced from PubChem (CID 111484647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).