7-[(2R,3S,4S,5R)-3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]thiolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidine

C32H24Cl7N3O3S — CID 87735582

IUPAC7-[(2R,3S,4S,5R)-3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]thiolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidine
SMILESClc1ccc(COC[C@H]2S[C@@H](n3ccc4c(Cl)ncnc43)[C@@H](OCc3ccc(Cl)cc3Cl)[C@@H]2OCc2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C32H24Cl7N3O3S/c33-20-4-1-17(24(36)9-20)12-43-15-27-28(44-13-18-2-5-21(34)10-25(18)37)29(45-14-19-3-6-22(35)11-26(19)38)32(46-27)42-8-7-23-30(39)40-16-41-31(23)42/h1-11,16,27-29,32H,12-15H2/t27-,28-,29+,32-/m1/s1
InChIKeyKCHIMTAWMGTEJM-YZALVSPHSA-N
MW778.80 g/mol
LogP11.01
Rot. Bonds11

About 7-[(2R,3S,4S,5R)-3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]thiolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidine

7-[(2R,3S,4S,5R)-3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]thiolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidine (PubChem CID 87735582) has the molecular formula C32H24Cl7N3O3S and a molecular weight of 778.80 g/mol. Its IUPAC name is 7-[(2R,3S,4S,5R)-3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]thiolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[(2R,3S,4S,5R)-3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]thiolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidine
PubChem CID87735582
Molecular FormulaC32H24Cl7N3O3S
Molecular Weight778.80 g/mol
Exact Mass774.94
IUPAC Name7-[(2R,3S,4S,5R)-3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]thiolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidine
SMILESClc1ccc(COC[C@H]2S[C@@H](n3ccc4c(Cl)ncnc43)[C@@H](OCc3ccc(Cl)cc3Cl)[C@@H]2OCc2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C32H24Cl7N3O3S/c33-20-4-1-17(24(36)9-20)12-43-15-27-28(44-13-18-2-5-21(34)10-25(18)37)29(45-14-19-3-6-22(35)11-26(19)38)32(46-27)42-8-7-23-30(39)40-16-41-31(23)42/h1-11,16,27-29,32H,12-15H2/t27-,28-,29+,32-/m1/s1
InChIKeyKCHIMTAWMGTEJM-YZALVSPHSA-N
XLogP11.01
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.80
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(2R,3S,4S,5R)-3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]thiolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3S,4S,5R)-3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]thiolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[(2R,3S,4S,5R)-3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]thiolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidine (CID 87735582) is 7-[(2R,3S,4S,5R)-3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]thiolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[(2R,3S,4S,5R)-3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]thiolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[(2R,3S,4S,5R)-3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]thiolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidine is Clc1ccc(COC[C@H]2S[C@@H](n3ccc4c(Cl)ncnc43)[C@@H](OCc3ccc(Cl)cc3Cl)[C@@H]2OCc2ccc(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of 7-[(2R,3S,4S,5R)-3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]thiolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidine?
The InChIKey is KCHIMTAWMGTEJM-YZALVSPHSA-N. The full InChI is InChI=1S/C32H24Cl7N3O3S/c33-20-4-1-17(24(36)9-20)12-43-15-27-28(44-13-18-2-5-21(34)10-25(18)37)29(45-14-19-3-6-22(35)11-26(19)38)32(46-27)42-8-7-23-30(39)40-16-41-31(23)42/h1-11,16,27-29,32H,12-15H2/t27-,28-,29+,32-/m1/s1.
What are the key properties of 7-[(2R,3S,4S,5R)-3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]thiolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidine?
7-[(2R,3S,4S,5R)-3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]thiolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidine has a molecular weight of 778.80 g/mol, XLogP of 11.01, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3S,4S,5R)-3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]thiolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 87735582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).