(1R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1-carboxamide

C22H23ClN5O4S+ — CID 91244712

IUPAC(1R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1-carboxamide
SMILESN#CC[N@@+]1(C(=O)Nc2ccc(N3CCOCC3=O)cc2)CCC(NC(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C22H22ClN5O4S/c23-19-6-5-18(33-19)21(30)25-16-7-10-28(13-16,11-8-24)22(31)26-15-1-3-17(4-2-15)27-9-12-32-14-20(27)29/h1-6,16H,7,9-14H2,(H-,25,26,30,31)/p+1/t16?,28-/m0/s1
InChIKeyWUPFMTZSTRQDGM-HJLWYHJMSA-O
MW488.98 g/mol
LogP2.84
Rot. Bonds5

About (1R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1-carboxamide

(1R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1-carboxamide (PubChem CID 91244712) has the molecular formula C22H23ClN5O4S+ and a molecular weight of 488.98 g/mol. Its IUPAC name is (1R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(1R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1-carboxamide
PubChem CID91244712
Molecular FormulaC22H23ClN5O4S+
Molecular Weight488.98 g/mol
Exact Mass488.12
IUPAC Name(1R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1-carboxamide
SMILESN#CC[N@@+]1(C(=O)Nc2ccc(N3CCOCC3=O)cc2)CCC(NC(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C22H22ClN5O4S/c23-19-6-5-18(33-19)21(30)25-16-7-10-28(13-16,11-8-24)22(31)26-15-1-3-17(4-2-15)27-9-12-32-14-20(27)29/h1-6,16H,7,9-14H2,(H-,25,26,30,31)/p+1/t16?,28-/m0/s1
InChIKeyWUPFMTZSTRQDGM-HJLWYHJMSA-O
XLogP2.84
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (1R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1-carboxamide (CID 91244712) is (1R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (1R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (1R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1-carboxamide is N#CC[N@@+]1(C(=O)Nc2ccc(N3CCOCC3=O)cc2)CCC(NC(=O)c2ccc(Cl)s2)C1.
What is the InChIKey of (1R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1-carboxamide?
The InChIKey is WUPFMTZSTRQDGM-HJLWYHJMSA-O. The full InChI is InChI=1S/C22H22ClN5O4S/c23-19-6-5-18(33-19)21(30)25-16-7-10-28(13-16,11-8-24)22(31)26-15-1-3-17(4-2-15)27-9-12-32-14-20(27)29/h1-6,16H,7,9-14H2,(H-,25,26,30,31)/p+1/t16?,28-/m0/s1.
What are the key properties of (1R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1-carboxamide?
(1R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1-carboxamide has a molecular weight of 488.98 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(cyanomethyl)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 91244712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).