4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol

C25H31F2N5O3S — CID 59599086

About 4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol

4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol (PubChem CID 59599086) has the molecular formula C25H31F2N5O3S and a molecular weight of 519.62 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol.

Molecular Properties

• Compound Name: 4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol
• PubChem CID: 59599086
• Molecular Formula: C25H31F2N5O3S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.21
• IUPAC Name: 4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol
• SMILES: CC(C)(C)Cc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)n1cnnn1)CS(=O)(=O)C2
• InChI: InChI=1S/C25H31F2N5O3S/c1-25(2,3)11-16-4-5-18-13-36(34,35)14-22(21(18)8-16)28-12-24(33)23(32-15-29-30-31-32)9-17-6-19(26)10-20(27)7-17/h4-8,10,15,22-24,28,33H,9,11-14H2,1-3H3
• InChIKey: JUIZNQQZHZEYOI-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 110.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol?

The IUPAC name of 4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol (CID 59599086) is 4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol.

What is the SMILES notation for 4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol?

The canonical SMILES for 4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol is CC(C)(C)Cc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)n1cnnn1)CS(=O)(=O)C2.

What is the InChIKey of 4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol?

The InChIKey is JUIZNQQZHZEYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O3S/c1-25(2,3)11-16-4-5-18-13-36(34,35)14-22(21(18)8-16)28-12-24(33)23(32-15-29-30-31-32)9-17-6-19(26)10-20(27)7-17/h4-8,10,15,22-24,28,33H,9,11-14H2,1-3H3.

What are the key properties of 4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol?

4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol has a molecular weight of 519.62 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol is sourced from PubChem (CID 59599086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).