3-(2-fluoro-4-methoxyphenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol

C29H29F2NO3S — CID 134521151

About 3-(2-fluoro-4-methoxyphenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol

3-(2-fluoro-4-methoxyphenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol (PubChem CID 134521151) has the molecular formula C29H29F2NO3S and a molecular weight of 509.62 g/mol. Its IUPAC name is 3-(2-fluoro-4-methoxyphenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol.

Molecular Properties

• Compound Name: 3-(2-fluoro-4-methoxyphenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol
• PubChem CID: 134521151
• Molecular Formula: C29H29F2NO3S
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.18
• IUPAC Name: 3-(2-fluoro-4-methoxyphenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol
• SMILES: COc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3SC2)c(F)c1
• InChI: InChI=1S/C29H29F2NO3S/c1-34-22-8-10-24(27(31)16-22)26-18-36-28-15-20(33)5-9-25(28)29(26)19-3-6-21(7-4-19)35-23-11-14-32(17-23)13-2-12-30/h3-10,15-16,23,33H,2,11-14,17-18H2,1H3/t23-/m0/s1
• InChIKey: VYYOAXPGZJRHPP-QHCPKHFHSA-N
• XLogP: 6.42
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methoxyphenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol?

The IUPAC name of 3-(2-fluoro-4-methoxyphenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol (CID 134521151) is 3-(2-fluoro-4-methoxyphenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol.

What is the SMILES notation for 3-(2-fluoro-4-methoxyphenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol?

The canonical SMILES for 3-(2-fluoro-4-methoxyphenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol is COc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3SC2)c(F)c1.

What is the InChIKey of 3-(2-fluoro-4-methoxyphenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol?

The InChIKey is VYYOAXPGZJRHPP-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H29F2NO3S/c1-34-22-8-10-24(27(31)16-22)26-18-36-28-15-20(33)5-9-25(28)29(26)19-3-6-21(7-4-19)35-23-11-14-32(17-23)13-2-12-30/h3-10,15-16,23,33H,2,11-14,17-18H2,1H3/t23-/m0/s1.

What are the key properties of 3-(2-fluoro-4-methoxyphenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol?

3-(2-fluoro-4-methoxyphenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol has a molecular weight of 509.62 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluoro-4-methoxyphenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol is sourced from PubChem (CID 134521151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).