1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea

C20H16FN5OS — CID 6540021

IUPAC1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)c(F)c2)c1
InChIInChI=1S/C20H16FN5OS/c1-11-3-2-4-12(7-11)25-20(27)26-13-5-6-14(16(21)8-13)15-9-28-19-17(15)18(22)23-10-24-19/h2-10H,1H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyGWOSGFTZTVFDGQ-UHFFFAOYSA-N
MW393.45 g/mol
LogP5.03
Rot. Bonds3

About 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea

1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea (PubChem CID 6540021) has the molecular formula C20H16FN5OS and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea
PubChem CID6540021
Molecular FormulaC20H16FN5OS
Molecular Weight393.45 g/mol
Exact Mass393.11
IUPAC Name1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)c(F)c2)c1
InChIInChI=1S/C20H16FN5OS/c1-11-3-2-4-12(7-11)25-20(27)26-13-5-6-14(16(21)8-13)15-9-28-19-17(15)18(22)23-10-24-19/h2-10H,1H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyGWOSGFTZTVFDGQ-UHFFFAOYSA-N
XLogP5.03
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea (CID 6540021) is 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)c(F)c2)c1.
What is the InChIKey of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea?
The InChIKey is GWOSGFTZTVFDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5OS/c1-11-3-2-4-12(7-11)25-20(27)26-13-5-6-14(16(21)8-13)15-9-28-19-17(15)18(22)23-10-24-19/h2-10H,1H3,(H2,22,23,24)(H2,25,26,27).
What are the key properties of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea?
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea has a molecular weight of 393.45 g/mol, XLogP of 5.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 6540021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).