3-bromo-N-[[(2R)-1,4-dithian-2-yl]methyl]thiophene-2-carboxamide

C10H12BrNOS3 — CID 124569559

IUPAC3-bromo-N-[[(2R)-1,4-dithian-2-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NC[C@@H]1CSCCS1)c1sccc1Br
InChIInChI=1S/C10H12BrNOS3/c11-8-1-2-16-9(8)10(13)12-5-7-6-14-3-4-15-7/h1-2,7H,3-6H2,(H,12,13)/t7-/m1/s1
InChIKeyXTLINSHCPZYGNO-SSDOTTSWSA-N
MW338.32 g/mol
LogP3.09
Rot. Bonds3

About 3-bromo-N-[[(2R)-1,4-dithian-2-yl]methyl]thiophene-2-carboxamide

3-bromo-N-[[(2R)-1,4-dithian-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 124569559) has the molecular formula C10H12BrNOS3 and a molecular weight of 338.32 g/mol. Its IUPAC name is 3-bromo-N-[[(2R)-1,4-dithian-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[[(2R)-1,4-dithian-2-yl]methyl]thiophene-2-carboxamide
PubChem CID124569559
Molecular FormulaC10H12BrNOS3
Molecular Weight338.32 g/mol
Exact Mass336.93
IUPAC Name3-bromo-N-[[(2R)-1,4-dithian-2-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NC[C@@H]1CSCCS1)c1sccc1Br
InChIInChI=1S/C10H12BrNOS3/c11-8-1-2-16-9(8)10(13)12-5-7-6-14-3-4-15-7/h1-2,7H,3-6H2,(H,12,13)/t7-/m1/s1
InChIKeyXTLINSHCPZYGNO-SSDOTTSWSA-N
XLogP3.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide
CID 115684611
5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide
CID 103741677
3-amino-6-bromo-N-(1,4-dithian-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114908129
N-(1,4-dithian-2-ylmethyl)-4-(methylamino)benzamide
CID 113489585
3-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]thiophene-2-carboxamide;hydrochloride
CID 120945311
2-(1,4-dithian-2-ylmethylcarbamoyl)-3,6-dimethylbenzoic acid
CID 103429338
3-bromo-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-2-carboxamide
CID 114306746
5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide
CID 115684594
4-bromo-N-(1,4-dithian-2-ylmethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 115687010
N-(1,4-dithian-2-ylmethyl)-2-fluoro-4-hydroxybenzamide
CID 113355825
N-(1,4-dithian-2-ylmethyl)-1-hydroxynaphthalene-2-carboxamide
CID 115687797
3-bromo-N-propylthiophene-2-carboxamide
CID 58831720

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[(2R)-1,4-dithian-2-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[[(2R)-1,4-dithian-2-yl]methyl]thiophene-2-carboxamide (CID 124569559) is 3-bromo-N-[[(2R)-1,4-dithian-2-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[[(2R)-1,4-dithian-2-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[[(2R)-1,4-dithian-2-yl]methyl]thiophene-2-carboxamide is O=C(NC[C@@H]1CSCCS1)c1sccc1Br.
What is the InChIKey of 3-bromo-N-[[(2R)-1,4-dithian-2-yl]methyl]thiophene-2-carboxamide?
The InChIKey is XTLINSHCPZYGNO-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H12BrNOS3/c11-8-1-2-16-9(8)10(13)12-5-7-6-14-3-4-15-7/h1-2,7H,3-6H2,(H,12,13)/t7-/m1/s1.
What are the key properties of 3-bromo-N-[[(2R)-1,4-dithian-2-yl]methyl]thiophene-2-carboxamide?
3-bromo-N-[[(2R)-1,4-dithian-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 338.32 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[(2R)-1,4-dithian-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 124569559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).