1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-ethylurea

C20H20N4O2S — CID 46225156

IUPAC1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc(C3=CCOCC3)c3sccc3n2)cc1
InChIInChI=1S/C20H20N4O2S/c1-2-21-20(25)22-15-5-3-14(4-6-15)19-23-16-9-12-27-18(16)17(24-19)13-7-10-26-11-8-13/h3-7,9,12H,2,8,10-11H2,1H3,(H2,21,22,25)
InChIKeyIPWXWKUTJBMKOZ-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.30
Rot. Bonds4

About 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-ethylurea

1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-ethylurea (PubChem CID 46225156) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-ethylurea
PubChem CID46225156
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc(C3=CCOCC3)c3sccc3n2)cc1
InChIInChI=1S/C20H20N4O2S/c1-2-21-20(25)22-15-5-3-14(4-6-15)19-23-16-9-12-27-18(16)17(24-19)13-7-10-26-11-8-13/h3-7,9,12H,2,8,10-11H2,1H3,(H2,21,22,25)
InChIKeyIPWXWKUTJBMKOZ-UHFFFAOYSA-N
XLogP4.30
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
The IUPAC name of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-ethylurea (CID 46225156) is 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2nc(C3=CCOCC3)c3sccc3n2)cc1.
What is the InChIKey of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
The InChIKey is IPWXWKUTJBMKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-2-21-20(25)22-15-5-3-14(4-6-15)19-23-16-9-12-27-18(16)17(24-19)13-7-10-26-11-8-13/h3-7,9,12H,2,8,10-11H2,1H3,(H2,21,22,25).
What are the key properties of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-ethylurea has a molecular weight of 380.47 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 46225156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).