2-[(2R,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]acetic acid

C16H18FN3O2S — CID 167816971

About 2-[(2R,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]acetic acid

2-[(2R,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]acetic acid (PubChem CID 167816971) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[(2R,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]acetic acid
• PubChem CID: 167816971
• Molecular Formula: C16H18FN3O2S
• Molecular Weight: 335.40 g/mol
• Exact Mass: 335.11
• IUPAC Name: 2-[(2R,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]acetic acid
• SMILES: O=C(O)C[C@@H]1C[C@H](F)CN1c1ncnc2sc3c(c12)CCCC3
• InChI: InChI=1S/C16H18FN3O2S/c17-9-5-10(6-13(21)22)20(7-9)15-14-11-3-1-2-4-12(11)23-16(14)19-8-18-15/h8-10H,1-7H2,(H,21,22)/t9-,10-/m0/s1
• InChIKey: JKZBBIHQYIYEGM-UWVGGRQHSA-N
• XLogP: 2.96
• TPSA: 66.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.40
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]acetic acid?

The IUPAC name of 2-[(2R,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]acetic acid (CID 167816971) is 2-[(2R,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]acetic acid is O=C(O)C[C@@H]1C[C@H](F)CN1c1ncnc2sc3c(c12)CCCC3.

What is the InChIKey of 2-[(2R,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]acetic acid?

The InChIKey is JKZBBIHQYIYEGM-UWVGGRQHSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c17-9-5-10(6-13(21)22)20(7-9)15-14-11-3-1-2-4-12(11)23-16(14)19-8-18-15/h8-10H,1-7H2,(H,21,22)/t9-,10-/m0/s1.

What are the key properties of 2-[(2R,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]acetic acid?

2-[(2R,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]acetic acid has a molecular weight of 335.40 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 167816971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).