(2S)-N-(2-chloro-4-fluorophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide

C17H14ClFN4OS — CID 164637755

IUPAC(2S)-N-(2-chloro-4-fluorophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1Cl)[C@@H]1CCCN1c1ncnc2sccc12
InChIInChI=1S/C17H14ClFN4OS/c18-12-8-10(19)3-4-13(12)22-16(24)14-2-1-6-23(14)15-11-5-7-25-17(11)21-9-20-15/h3-5,7-9,14H,1-2,6H2,(H,22,24)/t14-/m0/s1
InChIKeyNPWIWIMGHRSRFN-AWEZNQCLSA-N
MW376.84 g/mol
LogP4.09
Rot. Bonds3

About (2S)-N-(2-chloro-4-fluorophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide

(2S)-N-(2-chloro-4-fluorophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide (PubChem CID 164637755) has the molecular formula C17H14ClFN4OS and a molecular weight of 376.84 g/mol. Its IUPAC name is (2S)-N-(2-chloro-4-fluorophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-4-fluorophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
PubChem CID164637755
Molecular FormulaC17H14ClFN4OS
Molecular Weight376.84 g/mol
Exact Mass376.06
IUPAC Name(2S)-N-(2-chloro-4-fluorophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1Cl)[C@@H]1CCCN1c1ncnc2sccc12
InChIInChI=1S/C17H14ClFN4OS/c18-12-8-10(19)3-4-13(12)22-16(24)14-2-1-6-23(14)15-11-5-7-25-17(11)21-9-20-15/h3-5,7-9,14H,1-2,6H2,(H,22,24)/t14-/m0/s1
InChIKeyNPWIWIMGHRSRFN-AWEZNQCLSA-N
XLogP4.09
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N'-(4-fluoro-2-methoxyphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbohydrazide
CID 124890507
(2S)-N-methyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 94207481
(2S)-N-(3-fluoro-4-methylsulfanylphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 95777396
(2S)-N-(4-cyanophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 95305384
N-(2-amino-2-methylpropyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 119630002
3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 119176994
(2S)-N-(2,4-dichlorophenyl)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 32875848
1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid
CID 43140039
piperazin-1-yl-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone
CID 119403348
3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]butanoic acid
CID 119220790
N-(4-chloro-2-fluorophenyl)-1-quinazolin-4-ylpyrrolidine-2-carboxamide
CID 42930849
N-(3-hydroxybutyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 111429149

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-4-fluorophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(2-chloro-4-fluorophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide (CID 164637755) is (2S)-N-(2-chloro-4-fluorophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-chloro-4-fluorophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-chloro-4-fluorophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide is O=C(Nc1ccc(F)cc1Cl)[C@@H]1CCCN1c1ncnc2sccc12.
What is the InChIKey of (2S)-N-(2-chloro-4-fluorophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide?
The InChIKey is NPWIWIMGHRSRFN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14ClFN4OS/c18-12-8-10(19)3-4-13(12)22-16(24)14-2-1-6-23(14)15-11-5-7-25-17(11)21-9-20-15/h3-5,7-9,14H,1-2,6H2,(H,22,24)/t14-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-4-fluorophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide?
(2S)-N-(2-chloro-4-fluorophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide has a molecular weight of 376.84 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-4-fluorophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 164637755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).