2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)propanamide

C18H19N5O3S3 — CID 46626455

IUPAC2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)propanamide
SMILESCC(Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C18H19N5O3S3/c1-11(17(24)20-12-4-2-5-14(10-12)29(19,25)26)28-18-22-21-16(15-6-3-9-27-15)23(18)13-7-8-13/h2-6,9-11,13H,7-8H2,1H3,(H,20,24)(H2,19,25,26)
InChIKeySCYRUMUGBATDBX-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.11
Rot. Bonds7

About 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)propanamide

2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)propanamide (PubChem CID 46626455) has the molecular formula C18H19N5O3S3 and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)propanamide
PubChem CID46626455
Molecular FormulaC18H19N5O3S3
Molecular Weight449.58 g/mol
Exact Mass449.07
IUPAC Name2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)propanamide
SMILESCC(Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C18H19N5O3S3/c1-11(17(24)20-12-4-2-5-14(10-12)29(19,25)26)28-18-22-21-16(15-6-3-9-27-15)23(18)13-7-8-13/h2-6,9-11,13H,7-8H2,1H3,(H,20,24)(H2,19,25,26)
InChIKeySCYRUMUGBATDBX-UHFFFAOYSA-N
XLogP3.11
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)propanamide with MolForge

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Related Compounds

(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 9383103
(2S)-N-(3-acetylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7649032
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 60598265
(2R)-N-(4-acetylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8878774
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 41167710
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7649039
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9318245
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 41170614
3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 60598267
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7649168
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropanamide
CID 9383127
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide
CID 46822934

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)propanamide?
The IUPAC name of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)propanamide (CID 46626455) is 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)propanamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)propanamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)propanamide is CC(Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)propanamide?
The InChIKey is SCYRUMUGBATDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S3/c1-11(17(24)20-12-4-2-5-14(10-12)29(19,25)26)28-18-22-21-16(15-6-3-9-27-15)23(18)13-7-8-13/h2-6,9-11,13H,7-8H2,1H3,(H,20,24)(H2,19,25,26).
What are the key properties of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)propanamide?
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)propanamide has a molecular weight of 449.58 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)propanamide is sourced from PubChem (CID 46626455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).