1-(3-chloro-4-fluorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea

C18H14ClFN6OS2 — CID 25138116

IUPAC1-(3-chloro-4-fluorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIInChI=1S/C18H14ClFN6OS2/c19-12-7-10(1-2-13(12)20)25-17(27)26-18-22-8-11(29-18)3-5-21-16-15-14(4-6-28-15)23-9-24-16/h1-2,4,6-9H,3,5H2,(H,21,23,24)(H2,22,25,26,27)
InChIKeyVWQOMDPIYKNCFJ-UHFFFAOYSA-N
MW448.94 g/mol
LogP5.24
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea

1-(3-chloro-4-fluorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea (PubChem CID 25138116) has the molecular formula C18H14ClFN6OS2 and a molecular weight of 448.94 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
PubChem CID25138116
Molecular FormulaC18H14ClFN6OS2
Molecular Weight448.94 g/mol
Exact Mass448.03
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIInChI=1S/C18H14ClFN6OS2/c19-12-7-10(1-2-13(12)20)25-17(27)26-18-22-8-11(29-18)3-5-21-16-15-14(4-6-28-15)23-9-24-16/h1-2,4,6-9H,3,5H2,(H,21,23,24)(H2,22,25,26,27)
InChIKeyVWQOMDPIYKNCFJ-UHFFFAOYSA-N
XLogP5.24
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.94
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea (CID 25138116) is 1-(3-chloro-4-fluorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea is O=C(Nc1ccc(F)c(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The InChIKey is VWQOMDPIYKNCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN6OS2/c19-12-7-10(1-2-13(12)20)25-17(27)26-18-22-8-11(29-18)3-5-21-16-15-14(4-6-28-15)23-9-24-16/h1-2,4,6-9H,3,5H2,(H,21,23,24)(H2,22,25,26,27).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
1-(3-chloro-4-fluorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 448.94 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 25138116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).