2-[4-[[2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]phenyl]sulfanylamino]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanylethyl prop-2-enoate

C34H29F4N3O3S3 — CID 144937602

About 2-[4-[[2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]phenyl]sulfanylamino]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanylethyl prop-2-enoate

2-[4-[[2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]phenyl]sulfanylamino]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanylethyl prop-2-enoate (PubChem CID 144937602) has the molecular formula C34H29F4N3O3S3 and a molecular weight of 699.82 g/mol. Its IUPAC name is 2-[4-[[2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]phenyl]sulfanylamino]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanylethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[[2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]phenyl]sulfanylamino]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanylethyl prop-2-enoate
• PubChem CID: 144937602
• Molecular Formula: C34H29F4N3O3S3
• Molecular Weight: 699.82 g/mol
• Exact Mass: 699.13
• IUPAC Name: 2-[4-[[2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]phenyl]sulfanylamino]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanylethyl prop-2-enoate
• SMILES: C=CC(=O)OCCSc1c(F)c(F)c(SNSc2ccccc2-c2c3cc/c(=N\CC)cc-3oc3cc(NCC)ccc23)c(F)c1F
• InChI: InChI=1S/C34H29F4N3O3S3/c1-4-27(42)43-15-16-45-33-29(35)31(37)34(32(38)30(33)36)47-41-46-26-10-8-7-9-23(26)28-21-13-11-19(39-5-2)17-24(21)44-25-18-20(40-6-3)12-14-22(25)28/h4,7-14,17-18,39,41H,1,5-6,15-16H2,2-3H3/b40-20+
• InChIKey: XIINLDAVZWQIJC-KPRPFPDJSA-N
• XLogP: 9.24
• TPSA: 75.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.82
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]phenyl]sulfanylamino]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanylethyl prop-2-enoate?

The IUPAC name of 2-[4-[[2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]phenyl]sulfanylamino]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanylethyl prop-2-enoate (CID 144937602) is 2-[4-[[2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]phenyl]sulfanylamino]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanylethyl prop-2-enoate.

What is the SMILES notation for 2-[4-[[2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]phenyl]sulfanylamino]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanylethyl prop-2-enoate?

The canonical SMILES for 2-[4-[[2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]phenyl]sulfanylamino]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanylethyl prop-2-enoate is C=CC(=O)OCCSc1c(F)c(F)c(SNSc2ccccc2-c2c3cc/c(=N\CC)cc-3oc3cc(NCC)ccc23)c(F)c1F.

What is the InChIKey of 2-[4-[[2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]phenyl]sulfanylamino]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanylethyl prop-2-enoate?

The InChIKey is XIINLDAVZWQIJC-KPRPFPDJSA-N. The full InChI is InChI=1S/C34H29F4N3O3S3/c1-4-27(42)43-15-16-45-33-29(35)31(37)34(32(38)30(33)36)47-41-46-26-10-8-7-9-23(26)28-21-13-11-19(39-5-2)17-24(21)44-25-18-20(40-6-3)12-14-22(25)28/h4,7-14,17-18,39,41H,1,5-6,15-16H2,2-3H3/b40-20+.

What are the key properties of 2-[4-[[2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]phenyl]sulfanylamino]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanylethyl prop-2-enoate?

2-[4-[[2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]phenyl]sulfanylamino]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanylethyl prop-2-enoate has a molecular weight of 699.82 g/mol, XLogP of 9.24, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]phenyl]sulfanylamino]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanylethyl prop-2-enoate is sourced from PubChem (CID 144937602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).