3-chloro-N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide

C22H18ClF2N3O5S2 — CID 24886814

IUPAC3-chloro-N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCN(C#N)C(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H18ClF2N3O5S2/c1-28(12-26)21(30)15(27-20(29)19-18(23)14-7-3-5-9-17(14)34-19)11-35(31,32)10-13-6-2-4-8-16(13)33-22(24)25/h2-9,15,22H,10-11H2,1H3,(H,27,29)/t15-/m0/s1
InChIKeyYSKIKBIWIKUZJW-HNNXBMFYSA-N
MW541.99 g/mol
LogP3.81
Rot. Bonds9

About 3-chloro-N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 24886814) has the molecular formula C22H18ClF2N3O5S2 and a molecular weight of 541.99 g/mol. Its IUPAC name is 3-chloro-N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID24886814
Molecular FormulaC22H18ClF2N3O5S2
Molecular Weight541.99 g/mol
Exact Mass541.03
IUPAC Name3-chloro-N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCN(C#N)C(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H18ClF2N3O5S2/c1-28(12-26)21(30)15(27-20(29)19-18(23)14-7-3-5-9-17(14)34-19)11-35(31,32)10-13-6-2-4-8-16(13)33-22(24)25/h2-9,15,22H,10-11H2,1H3,(H,27,29)/t15-/m0/s1
InChIKeyYSKIKBIWIKUZJW-HNNXBMFYSA-N
XLogP3.81
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.99
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-3,4-difluorobenzamide
CID 24885867
N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]quinoline-3-carboxamide
CID 24886582
N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide
CID 18381722
[(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid
CID 142051589
(2R)-2-[amino(pyridine-3-carbonyl)amino]-N-cyano-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-methylpropanamide
CID 91568361
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43240664
3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 5409178
2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]ethylcarbamic acid
CID 54111128
N-(cyanomethyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide
CID 22054004
3-chloro-N'-[2-(4-chlorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide
CID 4944160
3-chloro-N'-[2-(2-methylphenoxy)butanoyl]-1-benzothiophene-2-carbohydrazide
CID 4932040
3-chloro-N-ethoxy-1-benzothiophene-2-carboxamide
CID 18169005

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (CID 24886814) is 3-chloro-N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide is CN(C#N)C(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is YSKIKBIWIKUZJW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O5S2/c1-28(12-26)21(30)15(27-20(29)19-18(23)14-7-3-5-9-17(14)34-19)11-35(31,32)10-13-6-2-4-8-16(13)33-22(24)25/h2-9,15,22H,10-11H2,1H3,(H,27,29)/t15-/m0/s1.
What are the key properties of 3-chloro-N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 541.99 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24886814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).