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

C19H13ClFN5OS — CID 69054409

IUPAC1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-chlorophenyl)urea
SMILESNc1ncnc2scc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3F)c12
InChIInChI=1S/C19H13ClFN5OS/c20-10-2-1-3-11(6-10)25-19(27)26-12-4-5-13(15(21)7-12)14-8-28-18-16(14)17(22)23-9-24-18/h1-9H,(H2,22,23,24)(H2,25,26,27)
InChIKeyUEGJZLARNUPAHI-UHFFFAOYSA-N
MW413.87 g/mol
LogP5.38
Rot. Bonds3

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

1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-chlorophenyl)urea (PubChem CID 69054409) has the molecular formula C19H13ClFN5OS and a molecular weight of 413.87 g/mol. Its IUPAC name is 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-chlorophenyl)urea
PubChem CID69054409
Molecular FormulaC19H13ClFN5OS
Molecular Weight413.87 g/mol
Exact Mass413.05
IUPAC Name1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-chlorophenyl)urea
SMILESNc1ncnc2scc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3F)c12
InChIInChI=1S/C19H13ClFN5OS/c20-10-2-1-3-11(6-10)25-19(27)26-12-4-5-13(15(21)7-12)14-8-28-18-16(14)17(22)23-9-24-18/h1-9H,(H2,22,23,24)(H2,25,26,27)
InChIKeyUEGJZLARNUPAHI-UHFFFAOYSA-N
XLogP5.38
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.87
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10127473
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-(3-chlorophenyl)urea
CID 69056238
4-amino-N-[3-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69454538
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-chlorophenyl)urea
CID 69062724
1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)urea
CID 742623
1-(4-bromo-3-fluorophenyl)-3-(3-chlorophenyl)urea
CID 65431813
4-amino-N-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-6-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidine-5-carboxamide
CID 69455826
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 69058667
4-[(3-chlorophenyl)carbamoylamino]-2-fluorobenzoic acid
CID 107793077
4-amino-N-methyl-N-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69456366
4-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69160394
1-(5-amino-2-fluorophenyl)-3-(3-chlorophenyl)urea
CID 16777079

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-chlorophenyl)urea (CID 69054409) is 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-chlorophenyl)urea is Nc1ncnc2scc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3F)c12.
What is the InChIKey of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-chlorophenyl)urea?
The InChIKey is UEGJZLARNUPAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN5OS/c20-10-2-1-3-11(6-10)25-19(27)26-12-4-5-13(15(21)7-12)14-8-28-18-16(14)17(22)23-9-24-18/h1-9H,(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-chlorophenyl)urea?
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-chlorophenyl)urea has a molecular weight of 413.87 g/mol, XLogP of 5.38, 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-chlorophenyl)urea is sourced from PubChem (CID 69054409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).