methyl 4-[4-[4-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate

C26H20N2O4S4 — CID 57292702

IUPACmethyl 4-[4-[4-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(-c3ccc(-c4cc(S(=O)(=O)c5ccccc5)c[nH]4)cc3)cs2)c(SC)s1
InChIInChI=1S/C26H20N2O4S4/c1-32-25(29)23-13-20(26(33-2)35-23)24-28-22(15-34-24)17-10-8-16(9-11-17)21-12-19(14-27-21)36(30,31)18-6-4-3-5-7-18/h3-15,27H,1-2H3
InChIKeyVFHPXOSYNMQFKD-UHFFFAOYSA-N
MW552.72 g/mol
LogP6.88
Rot. Bonds7

About methyl 4-[4-[4-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate

methyl 4-[4-[4-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate (PubChem CID 57292702) has the molecular formula C26H20N2O4S4 and a molecular weight of 552.72 g/mol. Its IUPAC name is methyl 4-[4-[4-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[4-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
PubChem CID57292702
Molecular FormulaC26H20N2O4S4
Molecular Weight552.72 g/mol
Exact Mass552.03
IUPAC Namemethyl 4-[4-[4-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(-c3ccc(-c4cc(S(=O)(=O)c5ccccc5)c[nH]4)cc3)cs2)c(SC)s1
InChIInChI=1S/C26H20N2O4S4/c1-32-25(29)23-13-20(26(33-2)35-23)24-28-22(15-34-24)17-10-8-16(9-11-17)21-12-19(14-27-21)36(30,31)18-6-4-3-5-7-18/h3-15,27H,1-2H3
InChIKeyVFHPXOSYNMQFKD-UHFFFAOYSA-N
XLogP6.88
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-methylsulfanyl-4-[4-[4-[4-(trifluoromethylsulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate
CID 57121267
methyl 3-fluoro-5-[(5-phenyl-1H-pyrrol-3-yl)sulfonylamino]thiophene-2-carboxylate
CID 167206649
5-{3-[(Pyridine-3-sulfonyl)-(4-thiazol-2-yl-benzyl)-amino]-propyl}-thiophene-2-carboxylic acid methyl ester
CID 54198026
methyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]phenyl]acetate
CID 57008236
methyl 5-[4-[4-(dimethylamino)phenyl]-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate
CID 57044457
methyl 5-methylsulfanyl-4-[4-[4-(4-methylsulfonyl-1H-pyrrol-2-yl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate
CID 57138374
methyl 5-[4-(4-butylphenyl)-3-ethylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate
CID 57245643
tert-butyl 5-[5-benzylsulfanyl-3-methylsulfonyl-3-(1H-pyrrol-2-yl)pentyl]thiophene-2-carboxylate
CID 57317409
methyl 3-({methyl[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]amino}sulfonyl)thiophene-2-carboxylate
CID 57901595
ethyl 2-{1-[4-(cyclopropylsulfonyl)phenyl]-2-(tetrahydro-2H-pyran-4-yl)ethyl}-5-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxylate
CID 59331315
Methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate
CID 90893540
Methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate
CID 91453547

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of methyl 4-[4-[4-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate (CID 57292702) is methyl 4-[4-[4-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[4-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-[4-[4-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate is COC(=O)c1cc(-c2nc(-c3ccc(-c4cc(S(=O)(=O)c5ccccc5)c[nH]4)cc3)cs2)c(SC)s1.
What is the InChIKey of methyl 4-[4-[4-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate?
The InChIKey is VFHPXOSYNMQFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4S4/c1-32-25(29)23-13-20(26(33-2)35-23)24-28-22(15-34-24)17-10-8-16(9-11-17)21-12-19(14-27-21)36(30,31)18-6-4-3-5-7-18/h3-15,27H,1-2H3.
What are the key properties of methyl 4-[4-[4-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate?
methyl 4-[4-[4-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate has a molecular weight of 552.72 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 57292702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).