ethyl 2-[[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

C21H16FN3O4S3 — CID 24572133

IUPACethyl 2-[[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C21H16FN3O4S3/c1-2-29-20(28)13-7-8-30-18(13)23-15(26)10-32-21-24-17(27)16-14(9-31-19(16)25-21)11-3-5-12(22)6-4-11/h3-9H,2,10H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyVCRJHDZCQJVYAC-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.76
Rot. Bonds7

About ethyl 2-[[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

ethyl 2-[[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 24572133) has the molecular formula C21H16FN3O4S3 and a molecular weight of 489.58 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID24572133
Molecular FormulaC21H16FN3O4S3
Molecular Weight489.58 g/mol
Exact Mass489.03
IUPAC Nameethyl 2-[[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C21H16FN3O4S3/c1-2-29-20(28)13-7-8-30-18(13)23-15(26)10-32-21-24-17(27)16-14(9-31-19(16)25-21)11-3-5-12(22)6-4-11/h3-9H,2,10H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyVCRJHDZCQJVYAC-UHFFFAOYSA-N
XLogP4.76
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

N-(4-ethoxyphenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1411935
ethyl 2-[[2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 23410373
butyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 18224839
ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59298610
N-(butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 24500776
2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1411934
N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 24521835
2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 28528404
N-butyl-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2075679
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
methyl 2-[[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 40915056

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 24572133) is ethyl 2-[[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1ccsc1NC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1.
What is the InChIKey of ethyl 2-[[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is VCRJHDZCQJVYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4S3/c1-2-29-20(28)13-7-8-30-18(13)23-15(26)10-32-21-24-17(27)16-14(9-31-19(16)25-21)11-3-5-12(22)6-4-11/h3-9H,2,10H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of ethyl 2-[[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 2-[[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 24572133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).