phenyl N-[1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]carbamate

C28H30F2N2O5S — CID 70284177

About phenyl N-[1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]carbamate

phenyl N-[1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]carbamate (PubChem CID 70284177) has the molecular formula C28H30F2N2O5S and a molecular weight of 544.62 g/mol. Its IUPAC name is phenyl N-[1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]carbamate
• PubChem CID: 70284177
• Molecular Formula: C28H30F2N2O5S
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.18
• IUPAC Name: phenyl N-[1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]carbamate
• SMILES: CCc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)NC(=O)Oc1ccccc1)CS(=O)(=O)C2
• InChI: InChI=1S/C28H30F2N2O5S/c1-2-18-8-9-20-16-38(35,36)17-26(24(20)12-18)31-15-27(33)25(13-19-10-21(29)14-22(30)11-19)32-28(34)37-23-6-4-3-5-7-23/h3-12,14,25-27,31,33H,2,13,15-17H2,1H3,(H,32,34)
• InChIKey: ZPQLEPKDTXCSAT-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of phenyl N-[1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]carbamate?

The IUPAC name of phenyl N-[1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]carbamate (CID 70284177) is phenyl N-[1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]carbamate.

What is the SMILES notation for phenyl N-[1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]carbamate?

The canonical SMILES for phenyl N-[1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]carbamate is CCc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)NC(=O)Oc1ccccc1)CS(=O)(=O)C2.

What is the InChIKey of phenyl N-[1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]carbamate?

The InChIKey is ZPQLEPKDTXCSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O5S/c1-2-18-8-9-20-16-38(35,36)17-26(24(20)12-18)31-15-27(33)25(13-19-10-21(29)14-22(30)11-19)32-28(34)37-23-6-4-3-5-7-23/h3-12,14,25-27,31,33H,2,13,15-17H2,1H3,(H,32,34).

What are the key properties of phenyl N-[1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]carbamate?

phenyl N-[1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]carbamate has a molecular weight of 544.62 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 70284177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).