1-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-1,3,3-trimethylurea

C25H25ClN4O2S — CID 59239849

IUPAC1-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)Cc1ccc(CCn2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1
InChIInChI=1S/C25H25ClN4O2S/c1-28(2)25(32)29(3)15-18-6-4-17(5-7-18)12-13-30-16-27-21-14-22(33-23(21)24(30)31)19-8-10-20(26)11-9-19/h4-11,14,16H,12-13,15H2,1-3H3
InChIKeyHPQHVPGGHCXPTH-UHFFFAOYSA-N
MW481.02 g/mol
LogP5.13
Rot. Bonds6

About 1-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-1,3,3-trimethylurea

1-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-1,3,3-trimethylurea (PubChem CID 59239849) has the molecular formula C25H25ClN4O2S and a molecular weight of 481.02 g/mol. Its IUPAC name is 1-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-1,3,3-trimethylurea
PubChem CID59239849
Molecular FormulaC25H25ClN4O2S
Molecular Weight481.02 g/mol
Exact Mass480.14
IUPAC Name1-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)Cc1ccc(CCn2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1
InChIInChI=1S/C25H25ClN4O2S/c1-28(2)25(32)29(3)15-18-6-4-17(5-7-18)12-13-30-16-27-21-14-22(33-23(21)24(30)31)19-8-10-20(26)11-9-19/h4-11,14,16H,12-13,15H2,1-3H3
InChIKeyHPQHVPGGHCXPTH-UHFFFAOYSA-N
XLogP5.13
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.02
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-1,3,3-trimethylurea?
The IUPAC name of 1-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-1,3,3-trimethylurea (CID 59239849) is 1-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-1,3,3-trimethylurea.
What is the SMILES notation for 1-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-1,3,3-trimethylurea?
The canonical SMILES for 1-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-1,3,3-trimethylurea is CN(C)C(=O)N(C)Cc1ccc(CCn2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1.
What is the InChIKey of 1-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-1,3,3-trimethylurea?
The InChIKey is HPQHVPGGHCXPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2S/c1-28(2)25(32)29(3)15-18-6-4-17(5-7-18)12-13-30-16-27-21-14-22(33-23(21)24(30)31)19-8-10-20(26)11-9-19/h4-11,14,16H,12-13,15H2,1-3H3.
What are the key properties of 1-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-1,3,3-trimethylurea?
1-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-1,3,3-trimethylurea has a molecular weight of 481.02 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-1,3,3-trimethylurea is sourced from PubChem (CID 59239849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).