N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C23H19FN4O3S2 — CID 24521835

IUPACN-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1cccc(NC(=O)NC(=O)CSc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)c1C
InChIInChI=1S/C23H19FN4O3S2/c1-12-4-3-5-17(13(12)2)25-22(31)26-18(29)11-33-23-27-20(30)19-16(10-32-21(19)28-23)14-6-8-15(24)9-7-14/h3-10H,11H2,1-2H3,(H,27,28,30)(H2,25,26,29,31)
InChIKeyAKSWZAPTWCTFEF-UHFFFAOYSA-N
MW482.56 g/mol
LogP4.85
Rot. Bonds5

About N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 24521835) has the molecular formula C23H19FN4O3S2 and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID24521835
Molecular FormulaC23H19FN4O3S2
Molecular Weight482.56 g/mol
Exact Mass482.09
IUPAC NameN-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1cccc(NC(=O)NC(=O)CSc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)c1C
InChIInChI=1S/C23H19FN4O3S2/c1-12-4-3-5-17(13(12)2)25-22(31)26-18(29)11-33-23-27-20(30)19-16(10-32-21(19)28-23)14-6-8-15(24)9-7-14/h3-10H,11H2,1-2H3,(H,27,28,30)(H2,25,26,29,31)
InChIKeyAKSWZAPTWCTFEF-UHFFFAOYSA-N
XLogP4.85
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 24500776
N-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1411923
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861484
N-carbamoyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2075806
2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1411934
N-naphthalen-1-yl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861429
ethyl 2-[[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 24572133
3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
CID 24589668
butyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 18224839
N-(4-ethoxyphenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1411935
N-(4-chloro-2-methylphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 40915094
N-(2-cyanophenyl)-3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 24589670

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 24521835) is N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1cccc(NC(=O)NC(=O)CSc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)c1C.
What is the InChIKey of N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is AKSWZAPTWCTFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3S2/c1-12-4-3-5-17(13(12)2)25-22(31)26-18(29)11-33-23-27-20(30)19-16(10-32-21(19)28-23)14-6-8-15(24)9-7-14/h3-10H,11H2,1-2H3,(H,27,28,30)(H2,25,26,29,31).
What are the key properties of N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 482.56 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 24521835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).