(3S,4R)-4-(5-chloro-1-methylpyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide

C14H14Cl2N4OS2 — CID 155024458

IUPAC(3S,4R)-4-(5-chloro-1-methylpyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cc(Cl)n(C)n2)[C@@H](C(=O)Nc2ccsc2Cl)C1=S
InChIInChI=1S/C14H14Cl2N4OS2/c1-19-6-7(9-5-10(15)20(2)18-9)11(14(19)22)13(21)17-8-3-4-23-12(8)16/h3-5,7,11H,6H2,1-2H3,(H,17,21)/t7-,11+/m1/s1
InChIKeyIKNSYKZHWYSQJA-HQJQHLMTSA-N
MW389.33 g/mol
LogP3.40
Rot. Bonds3

About (3S,4R)-4-(5-chloro-1-methylpyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide

(3S,4R)-4-(5-chloro-1-methylpyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide (PubChem CID 155024458) has the molecular formula C14H14Cl2N4OS2 and a molecular weight of 389.33 g/mol. Its IUPAC name is (3S,4R)-4-(5-chloro-1-methylpyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(5-chloro-1-methylpyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide
PubChem CID155024458
Molecular FormulaC14H14Cl2N4OS2
Molecular Weight389.33 g/mol
Exact Mass388.00
IUPAC Name(3S,4R)-4-(5-chloro-1-methylpyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cc(Cl)n(C)n2)[C@@H](C(=O)Nc2ccsc2Cl)C1=S
InChIInChI=1S/C14H14Cl2N4OS2/c1-19-6-7(9-5-10(15)20(2)18-9)11(14(19)22)13(21)17-8-3-4-23-12(8)16/h3-5,7,11H,6H2,1-2H3,(H,17,21)/t7-,11+/m1/s1
InChIKeyIKNSYKZHWYSQJA-HQJQHLMTSA-N
XLogP3.40
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-N-(2,6-difluoro-3-pyridinyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide
CID 155024428
(3S,4R)-4-(5-chloro-2-methyl-1,5-dihydropyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 154617893
(3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-(2-fluorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 154617860
(3S)-4-(4-bromo-5-chloro-2-methylpyrazol-3-yl)-N-(2-fluorophenyl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide
CID 155024430
(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide
CID 155024462
(3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide
CID 155024469
(3S,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-sulfanylidenepyrrolidine-3-carboxamide
CID 155024475
(3S,4R)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide
CID 154617851
4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxylic acid
CID 162721820
1-(2-chlorothiophen-3-yl)-3-methoxyurea
CID 130928006
(3S,4S)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidene-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 155024424
4-(3-chloro-1-methylpyrazol-5-yl)-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 175557849

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(5-chloro-1-methylpyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(5-chloro-1-methylpyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide (CID 155024458) is (3S,4R)-4-(5-chloro-1-methylpyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(5-chloro-1-methylpyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(5-chloro-1-methylpyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide is CN1C[C@H](c2cc(Cl)n(C)n2)[C@@H](C(=O)Nc2ccsc2Cl)C1=S.
What is the InChIKey of (3S,4R)-4-(5-chloro-1-methylpyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide?
The InChIKey is IKNSYKZHWYSQJA-HQJQHLMTSA-N. The full InChI is InChI=1S/C14H14Cl2N4OS2/c1-19-6-7(9-5-10(15)20(2)18-9)11(14(19)22)13(21)17-8-3-4-23-12(8)16/h3-5,7,11H,6H2,1-2H3,(H,17,21)/t7-,11+/m1/s1.
What are the key properties of (3S,4R)-4-(5-chloro-1-methylpyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide?
(3S,4R)-4-(5-chloro-1-methylpyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide has a molecular weight of 389.33 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(5-chloro-1-methylpyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide is sourced from PubChem (CID 155024458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).