(2S)-2-(5-bromothiophen-2-yl)-N-[(3R)-3-cyanothiolan-3-yl]propanamide

C12H13BrN2OS2 — CID 96560802

IUPAC(2S)-2-(5-bromothiophen-2-yl)-N-[(3R)-3-cyanothiolan-3-yl]propanamide
SMILESC[C@@H](C(=O)N[C@@]1(C#N)CCSC1)c1ccc(Br)s1
InChIInChI=1S/C12H13BrN2OS2/c1-8(9-2-3-10(13)18-9)11(16)15-12(6-14)4-5-17-7-12/h2-3,8H,4-5,7H2,1H3,(H,15,16)/t8-,12-/m1/s1
InChIKeySVXANCYFJHFYMD-PRHODGIISA-N
MW345.29 g/mol
LogP3.13
Rot. Bonds3

About (2S)-2-(5-bromothiophen-2-yl)-N-[(3R)-3-cyanothiolan-3-yl]propanamide

(2S)-2-(5-bromothiophen-2-yl)-N-[(3R)-3-cyanothiolan-3-yl]propanamide (PubChem CID 96560802) has the molecular formula C12H13BrN2OS2 and a molecular weight of 345.29 g/mol. Its IUPAC name is (2S)-2-(5-bromothiophen-2-yl)-N-[(3R)-3-cyanothiolan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(5-bromothiophen-2-yl)-N-[(3R)-3-cyanothiolan-3-yl]propanamide
PubChem CID96560802
Molecular FormulaC12H13BrN2OS2
Molecular Weight345.29 g/mol
Exact Mass343.97
IUPAC Name(2S)-2-(5-bromothiophen-2-yl)-N-[(3R)-3-cyanothiolan-3-yl]propanamide
SMILESC[C@@H](C(=O)N[C@@]1(C#N)CCSC1)c1ccc(Br)s1
InChIInChI=1S/C12H13BrN2OS2/c1-8(9-2-3-10(13)18-9)11(16)15-12(6-14)4-5-17-7-12/h2-3,8H,4-5,7H2,1H3,(H,15,16)/t8-,12-/m1/s1
InChIKeySVXANCYFJHFYMD-PRHODGIISA-N
XLogP3.13
TPSA52.89 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 ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromothiophen-2-yl)propanehydrazide
CID 116843844
3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide
CID 96522685
(2R)-2-(2-chloro-4-fluorophenoxy)-N-[(3R)-3-cyanothiolan-3-yl]propanamide
CID 96533567
methyl N-(3-cyanothiolan-3-yl)carbamate
CID 130878721
2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide
CID 103764911
2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide
CID 54877568
3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide
CID 106547570
3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide
CID 103827156
(3R)-N-[(3R)-3-cyanothiolan-3-yl]-4-(3-fluorophenyl)-3-methylbutanamide
CID 95906114
2-(5-bromothiophen-2-yl)-N-piperidin-4-ylpropanamide
CID 119388690
2-(5-bromothiophen-2-yl)-N-[(2-hydroxycyclopentyl)methyl]propanamide
CID 111471124
N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide
CID 79788302

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-bromothiophen-2-yl)-N-[(3R)-3-cyanothiolan-3-yl]propanamide?
The IUPAC name of (2S)-2-(5-bromothiophen-2-yl)-N-[(3R)-3-cyanothiolan-3-yl]propanamide (CID 96560802) is (2S)-2-(5-bromothiophen-2-yl)-N-[(3R)-3-cyanothiolan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(5-bromothiophen-2-yl)-N-[(3R)-3-cyanothiolan-3-yl]propanamide?
The canonical SMILES for (2S)-2-(5-bromothiophen-2-yl)-N-[(3R)-3-cyanothiolan-3-yl]propanamide is C[C@@H](C(=O)N[C@@]1(C#N)CCSC1)c1ccc(Br)s1.
What is the InChIKey of (2S)-2-(5-bromothiophen-2-yl)-N-[(3R)-3-cyanothiolan-3-yl]propanamide?
The InChIKey is SVXANCYFJHFYMD-PRHODGIISA-N. The full InChI is InChI=1S/C12H13BrN2OS2/c1-8(9-2-3-10(13)18-9)11(16)15-12(6-14)4-5-17-7-12/h2-3,8H,4-5,7H2,1H3,(H,15,16)/t8-,12-/m1/s1.
What are the key properties of (2S)-2-(5-bromothiophen-2-yl)-N-[(3R)-3-cyanothiolan-3-yl]propanamide?
(2S)-2-(5-bromothiophen-2-yl)-N-[(3R)-3-cyanothiolan-3-yl]propanamide has a molecular weight of 345.29 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-bromothiophen-2-yl)-N-[(3R)-3-cyanothiolan-3-yl]propanamide is sourced from PubChem (CID 96560802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).