1-[4-(4-amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea

C22H19FN4OS — CID 18450937

IUPAC1-[4-(4-amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3c(C)sc4ccnc(N)c34)cc2)c1
InChIInChI=1S/C22H19FN4OS/c1-12-3-8-16(23)17(11-12)27-22(28)26-15-6-4-14(5-7-15)19-13(2)29-18-9-10-25-21(24)20(18)19/h3-11H,1-2H3,(H2,24,25)(H2,26,27,28)
InChIKeyDLKQLWCACTWDTL-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.95
Rot. Bonds3

About 1-[4-(4-amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea

1-[4-(4-amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 18450937) has the molecular formula C22H19FN4OS and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[4-(4-amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
PubChem CID18450937
Molecular FormulaC22H19FN4OS
Molecular Weight406.49 g/mol
Exact Mass406.13
IUPAC Name1-[4-(4-amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3c(C)sc4ccnc(N)c34)cc2)c1
InChIInChI=1S/C22H19FN4OS/c1-12-3-8-16(23)17(11-12)27-22(28)26-15-6-4-14(5-7-15)19-13(2)29-18-9-10-25-21(24)20(18)19/h3-11H,1-2H3,(H2,24,25)(H2,26,27,28)
InChIKeyDLKQLWCACTWDTL-UHFFFAOYSA-N
XLogP5.95
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[4-(4-amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea (CID 18450937) is 1-[4-(4-amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[4-(4-amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3c(C)sc4ccnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-(4-amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The InChIKey is DLKQLWCACTWDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS/c1-12-3-8-16(23)17(11-12)27-22(28)26-15-6-4-14(5-7-15)19-13(2)29-18-9-10-25-21(24)20(18)19/h3-11H,1-2H3,(H2,24,25)(H2,26,27,28).
What are the key properties of 1-[4-(4-amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
1-[4-(4-amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 406.49 g/mol, XLogP of 5.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 18450937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).