2-chloro-N-[4,4-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidin-3-yl]-5-hydroxybenzamide

C21H21ClN4O4S — CID 166384850

IUPAC2-chloro-N-[4,4-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidin-3-yl]-5-hydroxybenzamide
SMILESCC1(C)CN(C(=O)Cn2cnc3sccc3c2=O)CC1NC(=O)c1cc(O)ccc1Cl
InChIInChI=1S/C21H21ClN4O4S/c1-21(2)10-25(8-16(21)24-18(29)14-7-12(27)3-4-15(14)22)17(28)9-26-11-23-19-13(20(26)30)5-6-31-19/h3-7,11,16,27H,8-10H2,1-2H3,(H,24,29)
InChIKeyJFBIALGQATXQFI-UHFFFAOYSA-N
MW460.94 g/mol
LogP2.48
Rot. Bonds4

About 2-chloro-N-[4,4-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidin-3-yl]-5-hydroxybenzamide

2-chloro-N-[4,4-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidin-3-yl]-5-hydroxybenzamide (PubChem CID 166384850) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is 2-chloro-N-[4,4-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidin-3-yl]-5-hydroxybenzamide.

Molecular Properties

Compound Name2-chloro-N-[4,4-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidin-3-yl]-5-hydroxybenzamide
PubChem CID166384850
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC Name2-chloro-N-[4,4-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidin-3-yl]-5-hydroxybenzamide
SMILESCC1(C)CN(C(=O)Cn2cnc3sccc3c2=O)CC1NC(=O)c1cc(O)ccc1Cl
InChIInChI=1S/C21H21ClN4O4S/c1-21(2)10-25(8-16(21)24-18(29)14-7-12(27)3-4-15(14)22)17(28)9-26-11-23-19-13(20(26)30)5-6-31-19/h3-7,11,16,27H,8-10H2,1-2H3,(H,24,29)
InChIKeyJFBIALGQATXQFI-UHFFFAOYSA-N
XLogP2.48
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4,4-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidin-3-yl]-5-hydroxybenzamide?
The IUPAC name of 2-chloro-N-[4,4-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidin-3-yl]-5-hydroxybenzamide (CID 166384850) is 2-chloro-N-[4,4-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidin-3-yl]-5-hydroxybenzamide.
What is the SMILES notation for 2-chloro-N-[4,4-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidin-3-yl]-5-hydroxybenzamide?
The canonical SMILES for 2-chloro-N-[4,4-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidin-3-yl]-5-hydroxybenzamide is CC1(C)CN(C(=O)Cn2cnc3sccc3c2=O)CC1NC(=O)c1cc(O)ccc1Cl.
What is the InChIKey of 2-chloro-N-[4,4-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidin-3-yl]-5-hydroxybenzamide?
The InChIKey is JFBIALGQATXQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-21(2)10-25(8-16(21)24-18(29)14-7-12(27)3-4-15(14)22)17(28)9-26-11-23-19-13(20(26)30)5-6-31-19/h3-7,11,16,27H,8-10H2,1-2H3,(H,24,29).
What are the key properties of 2-chloro-N-[4,4-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidin-3-yl]-5-hydroxybenzamide?
2-chloro-N-[4,4-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidin-3-yl]-5-hydroxybenzamide has a molecular weight of 460.94 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4,4-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidin-3-yl]-5-hydroxybenzamide is sourced from PubChem (CID 166384850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).