2-[[6-chloro-4-[(1R)-1-[(3R)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-3-yl]methoxy]ethyl thiohypoiodite

C24H28ClIN4O4S — CID 135157730

IUPAC2-[[6-chloro-4-[(1R)-1-[(3R)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-3-yl]methoxy]ethyl thiohypoiodite
SMILESCOc1ccc([C@@H](C)N2C[C@H]([C@@H](C)Oc3nc(Cl)cc4ncn(COCCSI)c34)CC2=O)cc1
InChIInChI=1S/C24H28ClIN4O4S/c1-15(17-4-6-19(32-3)7-5-17)30-12-18(10-22(30)31)16(2)34-24-23-20(11-21(25)28-24)27-13-29(23)14-33-8-9-35-26/h4-7,11,13,15-16,18H,8-10,12,14H2,1-3H3/t15-,16-,18-/m1/s1
InChIKeyLJWJHRQTQNURLS-JFIYKMOQSA-N
MW630.94 g/mol
LogP5.53
Rot. Bonds11

About 2-[[6-chloro-4-[(1R)-1-[(3R)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-3-yl]methoxy]ethyl thiohypoiodite

2-[[6-chloro-4-[(1R)-1-[(3R)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-3-yl]methoxy]ethyl thiohypoiodite (PubChem CID 135157730) has the molecular formula C24H28ClIN4O4S and a molecular weight of 630.94 g/mol. Its IUPAC name is 2-[[6-chloro-4-[(1R)-1-[(3R)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-3-yl]methoxy]ethyl thiohypoiodite.

Molecular Properties

Compound Name2-[[6-chloro-4-[(1R)-1-[(3R)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-3-yl]methoxy]ethyl thiohypoiodite
PubChem CID135157730
Molecular FormulaC24H28ClIN4O4S
Molecular Weight630.94 g/mol
Exact Mass630.06
IUPAC Name2-[[6-chloro-4-[(1R)-1-[(3R)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-3-yl]methoxy]ethyl thiohypoiodite
SMILESCOc1ccc([C@@H](C)N2C[C@H]([C@@H](C)Oc3nc(Cl)cc4ncn(COCCSI)c34)CC2=O)cc1
InChIInChI=1S/C24H28ClIN4O4S/c1-15(17-4-6-19(32-3)7-5-17)30-12-18(10-22(30)31)16(2)34-24-23-20(11-21(25)28-24)27-13-29(23)14-33-8-9-35-26/h4-7,11,13,15-16,18H,8-10,12,14H2,1-3H3/t15-,16-,18-/m1/s1
InChIKeyLJWJHRQTQNURLS-JFIYKMOQSA-N
XLogP5.53
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.94
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-4-[(1R)-1-[(3R)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-3-yl]methoxy]ethyl thiohypoiodite?
The IUPAC name of 2-[[6-chloro-4-[(1R)-1-[(3R)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-3-yl]methoxy]ethyl thiohypoiodite (CID 135157730) is 2-[[6-chloro-4-[(1R)-1-[(3R)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-3-yl]methoxy]ethyl thiohypoiodite.
What is the SMILES notation for 2-[[6-chloro-4-[(1R)-1-[(3R)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-3-yl]methoxy]ethyl thiohypoiodite?
The canonical SMILES for 2-[[6-chloro-4-[(1R)-1-[(3R)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-3-yl]methoxy]ethyl thiohypoiodite is COc1ccc([C@@H](C)N2C[C@H]([C@@H](C)Oc3nc(Cl)cc4ncn(COCCSI)c34)CC2=O)cc1.
What is the InChIKey of 2-[[6-chloro-4-[(1R)-1-[(3R)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-3-yl]methoxy]ethyl thiohypoiodite?
The InChIKey is LJWJHRQTQNURLS-JFIYKMOQSA-N. The full InChI is InChI=1S/C24H28ClIN4O4S/c1-15(17-4-6-19(32-3)7-5-17)30-12-18(10-22(30)31)16(2)34-24-23-20(11-21(25)28-24)27-13-29(23)14-33-8-9-35-26/h4-7,11,13,15-16,18H,8-10,12,14H2,1-3H3/t15-,16-,18-/m1/s1.
What are the key properties of 2-[[6-chloro-4-[(1R)-1-[(3R)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-3-yl]methoxy]ethyl thiohypoiodite?
2-[[6-chloro-4-[(1R)-1-[(3R)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-3-yl]methoxy]ethyl thiohypoiodite has a molecular weight of 630.94 g/mol, XLogP of 5.53, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-4-[(1R)-1-[(3R)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-3-yl]methoxy]ethyl thiohypoiodite is sourced from PubChem (CID 135157730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).