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

C18H17FN4OS2 — CID 95777396

IUPAC(2S)-N-(3-fluoro-4-methylsulfanylphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
SMILESCSc1ccc(NC(=O)[C@@H]2CCCN2c2ncnc3sccc23)cc1F
InChIInChI=1S/C18H17FN4OS2/c1-25-15-5-4-11(9-13(15)19)22-17(24)14-3-2-7-23(14)16-12-6-8-26-18(12)21-10-20-16/h4-6,8-10,14H,2-3,7H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyBSMQTNYAHWVLMX-AWEZNQCLSA-N
MW388.49 g/mol
LogP4.16
Rot. Bonds4

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

(2S)-N-(3-fluoro-4-methylsulfanylphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide (PubChem CID 95777396) has the molecular formula C18H17FN4OS2 and a molecular weight of 388.49 g/mol. Its IUPAC name is (2S)-N-(3-fluoro-4-methylsulfanylphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-fluoro-4-methylsulfanylphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
PubChem CID95777396
Molecular FormulaC18H17FN4OS2
Molecular Weight388.49 g/mol
Exact Mass388.08
IUPAC Name(2S)-N-(3-fluoro-4-methylsulfanylphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
SMILESCSc1ccc(NC(=O)[C@@H]2CCCN2c2ncnc3sccc23)cc1F
InChIInChI=1S/C18H17FN4OS2/c1-25-15-5-4-11(9-13(15)19)22-17(24)14-3-2-7-23(14)16-12-6-8-26-18(12)21-10-20-16/h4-6,8-10,14H,2-3,7H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyBSMQTNYAHWVLMX-AWEZNQCLSA-N
XLogP4.16
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-(3-fluoro-4-methylsulfanylphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-(4-cyanophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 95305384
(2S)-N-methyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 94207481
(2S)-N-(2-chloro-4-fluorophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 164637755
3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]butanoic acid
CID 119220790
(2R)-N'-(4-fluoro-2-methoxyphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbohydrazide
CID 124890507
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
N-(3-hydroxybutyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 111429149
1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid
CID 43140039
(2R)-N,N-diethyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 95140151
[4-(1-aminoethyl)piperidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone
CID 119520374
2-phenyl-3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 119254569

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-fluoro-4-methylsulfanylphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-fluoro-4-methylsulfanylphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide (CID 95777396) is (2S)-N-(3-fluoro-4-methylsulfanylphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-fluoro-4-methylsulfanylphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-fluoro-4-methylsulfanylphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide is CSc1ccc(NC(=O)[C@@H]2CCCN2c2ncnc3sccc23)cc1F.
What is the InChIKey of (2S)-N-(3-fluoro-4-methylsulfanylphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide?
The InChIKey is BSMQTNYAHWVLMX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17FN4OS2/c1-25-15-5-4-11(9-13(15)19)22-17(24)14-3-2-7-23(14)16-12-6-8-26-18(12)21-10-20-16/h4-6,8-10,14H,2-3,7H2,1H3,(H,22,24)/t14-/m0/s1.
What are the key properties of (2S)-N-(3-fluoro-4-methylsulfanylphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide?
(2S)-N-(3-fluoro-4-methylsulfanylphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-fluoro-4-methylsulfanylphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 95777396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).