(2S)-N'-(4-methylsulfonylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide

C18H19N3O5S2 — CID 39049673

IUPAC(2S)-N'-(4-methylsulfonylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide
SMILESCS(=O)(=O)c1ccc(C(=O)NNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1
InChIInChI=1S/C18H19N3O5S2/c1-28(25,26)13-8-6-12(7-9-13)16(22)19-20-17(23)14-4-2-10-21(14)18(24)15-5-3-11-27-15/h3,5-9,11,14H,2,4,10H2,1H3,(H,19,22)(H,20,23)/t14-/m0/s1
InChIKeyBJLSWKUIXNVXAY-AWEZNQCLSA-N
MW421.50 g/mol
LogP1.22
Rot. Bonds4

About (2S)-N'-(4-methylsulfonylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide

(2S)-N'-(4-methylsulfonylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide (PubChem CID 39049673) has the molecular formula C18H19N3O5S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is (2S)-N'-(4-methylsulfonylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide.

Molecular Properties

Compound Name(2S)-N'-(4-methylsulfonylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide
PubChem CID39049673
Molecular FormulaC18H19N3O5S2
Molecular Weight421.50 g/mol
Exact Mass421.08
IUPAC Name(2S)-N'-(4-methylsulfonylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide
SMILESCS(=O)(=O)c1ccc(C(=O)NNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1
InChIInChI=1S/C18H19N3O5S2/c1-28(25,26)13-8-6-12(7-9-13)16(22)19-20-17(23)14-4-2-10-21(14)18(24)15-5-3-11-27-15/h3,5-9,11,14H,2,4,10H2,1H3,(H,19,22)(H,20,23)/t14-/m0/s1
InChIKeyBJLSWKUIXNVXAY-AWEZNQCLSA-N
XLogP1.22
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 25340618
(2R)-N-methylsulfonyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 94188023
ethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate
CID 55929773
(2R)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2089690
(2S)-N-(1-methylsulfonylpiperidin-3-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 47910031
(2S)-N-prop-2-ynyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 18110042
(2S)-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 55939965
(2S)-N-[(1R,2R)-2-methylcyclohexyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 92954382
(2S)-N-[2-(4-sulfamoylphenyl)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 9465319
(2S)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 41183676
N-[3-(methylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 112767377
(2S)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 24516955

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-(4-methylsulfonylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide?
The IUPAC name of (2S)-N'-(4-methylsulfonylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide (CID 39049673) is (2S)-N'-(4-methylsulfonylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide.
What is the SMILES notation for (2S)-N'-(4-methylsulfonylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide?
The canonical SMILES for (2S)-N'-(4-methylsulfonylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide is CS(=O)(=O)c1ccc(C(=O)NNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1.
What is the InChIKey of (2S)-N'-(4-methylsulfonylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide?
The InChIKey is BJLSWKUIXNVXAY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19N3O5S2/c1-28(25,26)13-8-6-12(7-9-13)16(22)19-20-17(23)14-4-2-10-21(14)18(24)15-5-3-11-27-15/h3,5-9,11,14H,2,4,10H2,1H3,(H,19,22)(H,20,23)/t14-/m0/s1.
What are the key properties of (2S)-N'-(4-methylsulfonylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide?
(2S)-N'-(4-methylsulfonylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide has a molecular weight of 421.50 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-(4-methylsulfonylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide is sourced from PubChem (CID 39049673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).