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

C19H14ClN5OS — CID 6540029

IUPAC1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-chlorophenyl)urea
SMILESNc1ncnc2scc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIInChI=1S/C19H14ClN5OS/c20-12-2-1-3-14(8-12)25-19(26)24-13-6-4-11(5-7-13)15-9-27-18-16(15)17(21)22-10-23-18/h1-10H,(H2,21,22,23)(H2,24,25,26)
InChIKeyWALBWDUVJYSLBL-UHFFFAOYSA-N
MW395.88 g/mol
LogP5.24
Rot. Bonds3

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

1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-chlorophenyl)urea (PubChem CID 6540029) has the molecular formula C19H14ClN5OS and a molecular weight of 395.88 g/mol. Its IUPAC name is 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-chlorophenyl)urea
PubChem CID6540029
Molecular FormulaC19H14ClN5OS
Molecular Weight395.88 g/mol
Exact Mass395.06
IUPAC Name1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-chlorophenyl)urea
SMILESNc1ncnc2scc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIInChI=1S/C19H14ClN5OS/c20-12-2-1-3-14(8-12)25-19(26)24-13-6-4-11(5-7-13)15-9-27-18-16(15)17(21)22-10-23-18/h1-10H,(H2,21,22,23)(H2,24,25,26)
InChIKeyWALBWDUVJYSLBL-UHFFFAOYSA-N
XLogP5.24
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.88
LogP ≤ 55.24
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)phenyl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-chlorophenyl)urea (CID 6540029) is 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-chlorophenyl)urea is Nc1ncnc2scc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12.
What is the InChIKey of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-chlorophenyl)urea?
The InChIKey is WALBWDUVJYSLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5OS/c20-12-2-1-3-14(8-12)25-19(26)24-13-6-4-11(5-7-13)15-9-27-18-16(15)17(21)22-10-23-18/h1-10H,(H2,21,22,23)(H2,24,25,26).
What are the key properties of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-chlorophenyl)urea?
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-chlorophenyl)urea has a molecular weight of 395.88 g/mol, XLogP of 5.24, 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)phenyl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 6540029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).