1-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-1-phenylurea

C28H33F2N3O4S — CID 69296454

About 1-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-1-phenylurea

1-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-1-phenylurea (PubChem CID 69296454) has the molecular formula C28H33F2N3O4S and a molecular weight of 545.65 g/mol. Its IUPAC name is 1-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-1-phenylurea.

Molecular Properties

• Compound Name: 1-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-1-phenylurea
• PubChem CID: 69296454
• Molecular Formula: C28H33F2N3O4S
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.22
• IUPAC Name: 1-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-1-phenylurea
• SMILES: CCc1ccc2c(c1)[C@@H](NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)N(C(N)=O)c1ccccc1)CS(O)(O)C2
• InChI: InChI=1S/C28H33F2N3O4S/c1-2-18-8-9-20-16-38(36,37)17-25(24(20)12-18)32-15-27(34)26(13-19-10-21(29)14-22(30)11-19)33(28(31)35)23-6-4-3-5-7-23/h3-12,14,25-27,32,34,36-37H,2,13,15-17H2,1H3,(H2,31,35)/t25-,26-,27-/m0/s1
• InChIKey: KSRBPXQMIPHWNR-QKDODKLFSA-N
• XLogP: 4.98
• TPSA: 119.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-1-phenylurea?

The IUPAC name of 1-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-1-phenylurea (CID 69296454) is 1-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-1-phenylurea.

What is the SMILES notation for 1-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-1-phenylurea?

The canonical SMILES for 1-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-1-phenylurea is CCc1ccc2c(c1)[C@@H](NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)N(C(N)=O)c1ccccc1)CS(O)(O)C2.

What is the InChIKey of 1-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-1-phenylurea?

The InChIKey is KSRBPXQMIPHWNR-QKDODKLFSA-N. The full InChI is InChI=1S/C28H33F2N3O4S/c1-2-18-8-9-20-16-38(36,37)17-25(24(20)12-18)32-15-27(34)26(13-19-10-21(29)14-22(30)11-19)33(28(31)35)23-6-4-3-5-7-23/h3-12,14,25-27,32,34,36-37H,2,13,15-17H2,1H3,(H2,31,35)/t25-,26-,27-/m0/s1.

What are the key properties of 1-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-1-phenylurea?

1-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-1-phenylurea has a molecular weight of 545.65 g/mol, XLogP of 4.98, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-1-phenylurea is sourced from PubChem (CID 69296454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).