2-[1-[1-[2-[2-(4-hydroxyoxan-3-yl)-6-methoxyphenyl]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid

C29H31N3O8S — CID 137435788

About 2-[1-[1-[2-[2-(4-hydroxyoxan-3-yl)-6-methoxyphenyl]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid

2-[1-[1-[2-[2-(4-hydroxyoxan-3-yl)-6-methoxyphenyl]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid (PubChem CID 137435788) has the molecular formula C29H31N3O8S and a molecular weight of 581.65 g/mol. Its IUPAC name is 2-[1-[1-[2-[2-(4-hydroxyoxan-3-yl)-6-methoxyphenyl]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[1-[2-[2-(4-hydroxyoxan-3-yl)-6-methoxyphenyl]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid
• PubChem CID: 137435788
• Molecular Formula: C29H31N3O8S
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.18
• IUPAC Name: 2-[1-[1-[2-[2-(4-hydroxyoxan-3-yl)-6-methoxyphenyl]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid
• SMILES: COc1cccc(C2COCCC2O)c1CCn1c(=O)n(C2(CC(=O)O)CC2)c(=O)c2c(C)c(-c3ncco3)sc21
• InChI: InChI=1S/C29H31N3O8S/c1-16-23-26(36)32(29(8-9-29)14-22(34)35)28(37)31(27(23)41-24(16)25-30-10-13-40-25)11-6-18-17(4-3-5-21(18)38-2)19-15-39-12-7-20(19)33/h3-5,10,13,19-20,33H,6-9,11-12,14-15H2,1-2H3,(H,34,35)
• InChIKey: UBDLUAYGQQGXDR-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 146.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[2-[2-(4-hydroxyoxan-3-yl)-6-methoxyphenyl]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid?

The IUPAC name of 2-[1-[1-[2-[2-(4-hydroxyoxan-3-yl)-6-methoxyphenyl]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid (CID 137435788) is 2-[1-[1-[2-[2-(4-hydroxyoxan-3-yl)-6-methoxyphenyl]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid.

What is the SMILES notation for 2-[1-[1-[2-[2-(4-hydroxyoxan-3-yl)-6-methoxyphenyl]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid?

The canonical SMILES for 2-[1-[1-[2-[2-(4-hydroxyoxan-3-yl)-6-methoxyphenyl]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid is COc1cccc(C2COCCC2O)c1CCn1c(=O)n(C2(CC(=O)O)CC2)c(=O)c2c(C)c(-c3ncco3)sc21.

What is the InChIKey of 2-[1-[1-[2-[2-(4-hydroxyoxan-3-yl)-6-methoxyphenyl]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid?

The InChIKey is UBDLUAYGQQGXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O8S/c1-16-23-26(36)32(29(8-9-29)14-22(34)35)28(37)31(27(23)41-24(16)25-30-10-13-40-25)11-6-18-17(4-3-5-21(18)38-2)19-15-39-12-7-20(19)33/h3-5,10,13,19-20,33H,6-9,11-12,14-15H2,1-2H3,(H,34,35).

What are the key properties of 2-[1-[1-[2-[2-(4-hydroxyoxan-3-yl)-6-methoxyphenyl]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid?

2-[1-[1-[2-[2-(4-hydroxyoxan-3-yl)-6-methoxyphenyl]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid has a molecular weight of 581.65 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[2-[2-(4-hydroxyoxan-3-yl)-6-methoxyphenyl]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid is sourced from PubChem (CID 137435788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).