methyl 5-methylsulfanyl-4-[4-[4-(4-methylsulfonyl-1H-pyrrol-2-yl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate

C21H18N2O4S4 — CID 57138374

IUPACmethyl 5-methylsulfanyl-4-[4-[4-(4-methylsulfonyl-1H-pyrrol-2-yl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(-c3ccc(-c4cc(S(C)(=O)=O)c[nH]4)cc3)cs2)c(SC)s1
InChIInChI=1S/C21H18N2O4S4/c1-27-20(24)18-9-15(21(28-2)30-18)19-23-17(11-29-19)13-6-4-12(5-7-13)16-8-14(10-22-16)31(3,25)26/h4-11,22H,1-3H3
InChIKeyOFIZRORDCHSRMS-UHFFFAOYSA-N
MW490.65 g/mol
LogP5.45
Rot. Bonds6

About methyl 5-methylsulfanyl-4-[4-[4-(4-methylsulfonyl-1H-pyrrol-2-yl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate

methyl 5-methylsulfanyl-4-[4-[4-(4-methylsulfonyl-1H-pyrrol-2-yl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate (PubChem CID 57138374) has the molecular formula C21H18N2O4S4 and a molecular weight of 490.65 g/mol. Its IUPAC name is methyl 5-methylsulfanyl-4-[4-[4-(4-methylsulfonyl-1H-pyrrol-2-yl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methylsulfanyl-4-[4-[4-(4-methylsulfonyl-1H-pyrrol-2-yl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate
PubChem CID57138374
Molecular FormulaC21H18N2O4S4
Molecular Weight490.65 g/mol
Exact Mass490.01
IUPAC Namemethyl 5-methylsulfanyl-4-[4-[4-(4-methylsulfonyl-1H-pyrrol-2-yl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(-c3ccc(-c4cc(S(C)(=O)=O)c[nH]4)cc3)cs2)c(SC)s1
InChIInChI=1S/C21H18N2O4S4/c1-27-20(24)18-9-15(21(28-2)30-18)19-23-17(11-29-19)13-6-4-12(5-7-13)16-8-14(10-22-16)31(3,25)26/h4-11,22H,1-3H3
InChIKeyOFIZRORDCHSRMS-UHFFFAOYSA-N
XLogP5.45
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.45
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
tert-butyl 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate
CID 57009051
methyl 5-[4-[4-(dimethylamino)phenyl]-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate
CID 57044457
methyl 5-[4-(4-butylphenyl)-3-ethylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate
CID 57245643
methyl 4-[4-[4-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
CID 57292702
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
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
ethyl 4-[[5-(1H-pyrrol-2-yl)thiophen-2-yl]sulfonylamino]benzoate
CID 144081475

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfanyl-4-[4-[4-(4-methylsulfonyl-1H-pyrrol-2-yl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-methylsulfanyl-4-[4-[4-(4-methylsulfonyl-1H-pyrrol-2-yl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate (CID 57138374) is methyl 5-methylsulfanyl-4-[4-[4-(4-methylsulfonyl-1H-pyrrol-2-yl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-methylsulfanyl-4-[4-[4-(4-methylsulfonyl-1H-pyrrol-2-yl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-methylsulfanyl-4-[4-[4-(4-methylsulfonyl-1H-pyrrol-2-yl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate is COC(=O)c1cc(-c2nc(-c3ccc(-c4cc(S(C)(=O)=O)c[nH]4)cc3)cs2)c(SC)s1.
What is the InChIKey of methyl 5-methylsulfanyl-4-[4-[4-(4-methylsulfonyl-1H-pyrrol-2-yl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate?
The InChIKey is OFIZRORDCHSRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S4/c1-27-20(24)18-9-15(21(28-2)30-18)19-23-17(11-29-19)13-6-4-12(5-7-13)16-8-14(10-22-16)31(3,25)26/h4-11,22H,1-3H3.
What are the key properties of methyl 5-methylsulfanyl-4-[4-[4-(4-methylsulfonyl-1H-pyrrol-2-yl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate?
methyl 5-methylsulfanyl-4-[4-[4-(4-methylsulfonyl-1H-pyrrol-2-yl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate has a molecular weight of 490.65 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfanyl-4-[4-[4-(4-methylsulfonyl-1H-pyrrol-2-yl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 57138374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).