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

C20H16N6OS2 — CID 25138111

IUPAC1-(3-ethynylphenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
SMILESC#Cc1cccc(NC(=O)Nc2ncc(CCNc3ncnc4ccsc34)s2)c1
InChIInChI=1S/C20H16N6OS2/c1-2-13-4-3-5-14(10-13)25-19(27)26-20-22-11-15(29-20)6-8-21-18-17-16(7-9-28-17)23-12-24-18/h1,3-5,7,9-12H,6,8H2,(H,21,23,24)(H2,22,25,26,27)
InChIKeyAFEGNUNKORHENU-UHFFFAOYSA-N
MW420.52 g/mol
LogP4.43
Rot. Bonds6

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

1-(3-ethynylphenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea (PubChem CID 25138111) has the molecular formula C20H16N6OS2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-(3-ethynylphenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-ethynylphenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
PubChem CID25138111
Molecular FormulaC20H16N6OS2
Molecular Weight420.52 g/mol
Exact Mass420.08
IUPAC Name1-(3-ethynylphenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
SMILESC#Cc1cccc(NC(=O)Nc2ncc(CCNc3ncnc4ccsc34)s2)c1
InChIInChI=1S/C20H16N6OS2/c1-2-13-4-3-5-14(10-13)25-19(27)26-20-22-11-15(29-20)6-8-21-18-17-16(7-9-28-17)23-12-24-18/h1,3-5,7,9-12H,6,8H2,(H,21,23,24)(H2,22,25,26,27)
InChIKeyAFEGNUNKORHENU-UHFFFAOYSA-N
XLogP4.43
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylphenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(3-ethynylphenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea (CID 25138111) is 1-(3-ethynylphenyl)-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-ethynylphenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(3-ethynylphenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea is C#Cc1cccc(NC(=O)Nc2ncc(CCNc3ncnc4ccsc34)s2)c1.
What is the InChIKey of 1-(3-ethynylphenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The InChIKey is AFEGNUNKORHENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6OS2/c1-2-13-4-3-5-14(10-13)25-19(27)26-20-22-11-15(29-20)6-8-21-18-17-16(7-9-28-17)23-12-24-18/h1,3-5,7,9-12H,6,8H2,(H,21,23,24)(H2,22,25,26,27).
What are the key properties of 1-(3-ethynylphenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
1-(3-ethynylphenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 420.52 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylphenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 25138111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).