[5-[[5-[2-(4-chlorophenyl)-1,3-benzoxathiol-2-yl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone

C36H27ClN2O2S — CID 10875625

IUPAC[5-[[5-[2-(4-chlorophenyl)-1,3-benzoxathiol-2-yl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(C(c3ccccc3)c3ccc(C4(c5ccc(Cl)cc5)Oc5ccccc5S4)[nH]3)[nH]2)cc1
InChIInChI=1S/C36H27ClN2O2S/c1-23-11-13-25(14-12-23)35(40)30-20-19-28(38-30)34(24-7-3-2-4-8-24)29-21-22-33(39-29)36(26-15-17-27(37)18-16-26)41-31-9-5-6-10-32(31)42-36/h2-22,34,38-39H,1H3
InChIKeySMTJIKUJLYUWIZ-UHFFFAOYSA-N
MW587.14 g/mol
LogP9.10
Rot. Bonds7

About [5-[[5-[2-(4-chlorophenyl)-1,3-benzoxathiol-2-yl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone

[5-[[5-[2-(4-chlorophenyl)-1,3-benzoxathiol-2-yl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone (PubChem CID 10875625) has the molecular formula C36H27ClN2O2S and a molecular weight of 587.14 g/mol. Its IUPAC name is [5-[[5-[2-(4-chlorophenyl)-1,3-benzoxathiol-2-yl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[5-[[5-[2-(4-chlorophenyl)-1,3-benzoxathiol-2-yl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone
PubChem CID10875625
Molecular FormulaC36H27ClN2O2S
Molecular Weight587.14 g/mol
Exact Mass586.15
IUPAC Name[5-[[5-[2-(4-chlorophenyl)-1,3-benzoxathiol-2-yl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(C(c3ccccc3)c3ccc(C4(c5ccc(Cl)cc5)Oc5ccccc5S4)[nH]3)[nH]2)cc1
InChIInChI=1S/C36H27ClN2O2S/c1-23-11-13-25(14-12-23)35(40)30-20-19-28(38-30)34(24-7-3-2-4-8-24)29-21-22-33(39-29)36(26-15-17-27(37)18-16-26)41-31-9-5-6-10-32(31)42-36/h2-22,34,38-39H,1H3
InChIKeySMTJIKUJLYUWIZ-UHFFFAOYSA-N
XLogP9.10
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.14
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[5-[[4-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone
CID 20820491
[5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone
CID 11070775
2-[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]propanoic acid
CID 67635923
[5-[[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methyl]-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methanone
CID 10579447
2-trimethylsilylethyl 4-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoate
CID 10928999
(4-chlorophenyl)-phenylmethanone;propan-2-one
CID 175521712
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
5-(4-methylbenzoyl)-1H-pyrrole-2-carbonitrile
CID 100946928
4-[bis[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]methyl]benzonitrile
CID 122366571
[5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone
CID 141193496
[1-dimethylboranyl-5-[phenyl(1H-pyrrol-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 11199842
[5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone;sulfane
CID 174584784

Frequently Asked Questions

What is the IUPAC name of [5-[[5-[2-(4-chlorophenyl)-1,3-benzoxathiol-2-yl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [5-[[5-[2-(4-chlorophenyl)-1,3-benzoxathiol-2-yl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone (CID 10875625) is [5-[[5-[2-(4-chlorophenyl)-1,3-benzoxathiol-2-yl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [5-[[5-[2-(4-chlorophenyl)-1,3-benzoxathiol-2-yl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [5-[[5-[2-(4-chlorophenyl)-1,3-benzoxathiol-2-yl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(C(c3ccccc3)c3ccc(C4(c5ccc(Cl)cc5)Oc5ccccc5S4)[nH]3)[nH]2)cc1.
What is the InChIKey of [5-[[5-[2-(4-chlorophenyl)-1,3-benzoxathiol-2-yl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone?
The InChIKey is SMTJIKUJLYUWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27ClN2O2S/c1-23-11-13-25(14-12-23)35(40)30-20-19-28(38-30)34(24-7-3-2-4-8-24)29-21-22-33(39-29)36(26-15-17-27(37)18-16-26)41-31-9-5-6-10-32(31)42-36/h2-22,34,38-39H,1H3.
What are the key properties of [5-[[5-[2-(4-chlorophenyl)-1,3-benzoxathiol-2-yl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone?
[5-[[5-[2-(4-chlorophenyl)-1,3-benzoxathiol-2-yl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone has a molecular weight of 587.14 g/mol, XLogP of 9.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-[2-(4-chlorophenyl)-1,3-benzoxathiol-2-yl]-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 10875625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).