(2S,4R)-4-[(3-chlorothiophene-2-carbonyl)amino]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide

C15H22ClN3O2S2 — CID 72888808

IUPAC(2S,4R)-4-[(3-chlorothiophene-2-carbonyl)amino]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NC(=O)c2sccc2Cl)CN1CCCSC
InChIInChI=1S/C15H22ClN3O2S2/c1-17-14(20)12-8-10(9-19(12)5-3-6-22-2)18-15(21)13-11(16)4-7-23-13/h4,7,10,12H,3,5-6,8-9H2,1-2H3,(H,17,20)(H,18,21)/t10-,12+/m1/s1
InChIKeyHCNQDSXYJCLGKP-PWSUYJOCSA-N
MW375.95 g/mol
LogP2.07
Rot. Bonds7

About (2S,4R)-4-[(3-chlorothiophene-2-carbonyl)amino]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide

(2S,4R)-4-[(3-chlorothiophene-2-carbonyl)amino]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide (PubChem CID 72888808) has the molecular formula C15H22ClN3O2S2 and a molecular weight of 375.95 g/mol. Its IUPAC name is (2S,4R)-4-[(3-chlorothiophene-2-carbonyl)amino]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(3-chlorothiophene-2-carbonyl)amino]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide
PubChem CID72888808
Molecular FormulaC15H22ClN3O2S2
Molecular Weight375.95 g/mol
Exact Mass375.08
IUPAC Name(2S,4R)-4-[(3-chlorothiophene-2-carbonyl)amino]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NC(=O)c2sccc2Cl)CN1CCCSC
InChIInChI=1S/C15H22ClN3O2S2/c1-17-14(20)12-8-10(9-19(12)5-3-6-22-2)18-15(21)13-11(16)4-7-23-13/h4,7,10,12H,3,5-6,8-9H2,1-2H3,(H,17,20)(H,18,21)/t10-,12+/m1/s1
InChIKeyHCNQDSXYJCLGKP-PWSUYJOCSA-N
XLogP2.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.95
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(3-chlorothiophene-2-carbonyl)amino]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(3-chlorothiophene-2-carbonyl)amino]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide (CID 72888808) is (2S,4R)-4-[(3-chlorothiophene-2-carbonyl)amino]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(3-chlorothiophene-2-carbonyl)amino]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(3-chlorothiophene-2-carbonyl)amino]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](NC(=O)c2sccc2Cl)CN1CCCSC.
What is the InChIKey of (2S,4R)-4-[(3-chlorothiophene-2-carbonyl)amino]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is HCNQDSXYJCLGKP-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H22ClN3O2S2/c1-17-14(20)12-8-10(9-19(12)5-3-6-22-2)18-15(21)13-11(16)4-7-23-13/h4,7,10,12H,3,5-6,8-9H2,1-2H3,(H,17,20)(H,18,21)/t10-,12+/m1/s1.
What are the key properties of (2S,4R)-4-[(3-chlorothiophene-2-carbonyl)amino]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-[(3-chlorothiophene-2-carbonyl)amino]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 375.95 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(3-chlorothiophene-2-carbonyl)amino]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 72888808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).