3-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-1,1-dimethylurea

C25H26N4O4S — CID 170543330

IUPAC3-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-1,1-dimethylurea
SMILESCOc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2CCNC(=O)N(C)C)c(C2CC2)c1
InChIInChI=1S/C25H26N4O4S/c1-28(2)25(32)26-11-12-29-22(16-10-9-15(33-3)13-18(16)14-7-8-14)27-23-20(24(29)31)17-5-4-6-19(30)21(17)34-23/h4-6,9-10,13-14,30H,7-8,11-12H2,1-3H3,(H,26,32)
InChIKeyCHIWWOLPETVBEE-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.14
Rot. Bonds6

About 3-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-1,1-dimethylurea

3-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-1,1-dimethylurea (PubChem CID 170543330) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-1,1-dimethylurea
PubChem CID170543330
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name3-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-1,1-dimethylurea
SMILESCOc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2CCNC(=O)N(C)C)c(C2CC2)c1
InChIInChI=1S/C25H26N4O4S/c1-28(2)25(32)26-11-12-29-22(16-10-9-15(33-3)13-18(16)14-7-8-14)27-23-20(24(29)31)17-5-4-6-19(30)21(17)34-23/h4-6,9-10,13-14,30H,7-8,11-12H2,1-3H3,(H,26,32)
InChIKeyCHIWWOLPETVBEE-UHFFFAOYSA-N
XLogP4.14
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-1,1-dimethylurea (CID 170543330) is 3-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-1,1-dimethylurea is COc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2CCNC(=O)N(C)C)c(C2CC2)c1.
What is the InChIKey of 3-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-1,1-dimethylurea?
The InChIKey is CHIWWOLPETVBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-28(2)25(32)26-11-12-29-22(16-10-9-15(33-3)13-18(16)14-7-8-14)27-23-20(24(29)31)17-5-4-6-19(30)21(17)34-23/h4-6,9-10,13-14,30H,7-8,11-12H2,1-3H3,(H,26,32).
What are the key properties of 3-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-1,1-dimethylurea?
3-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-1,1-dimethylurea has a molecular weight of 478.57 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 170543330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).