5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carboxylic acid;methyl 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-3-methylthiophene-2-carboxylate

C35H42N2O8S2Si — CID 158191953

IUPAC5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carboxylic acid;methyl 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(=O)NCc2cccc(O[Si](C)(C)C(C)(C)C)c2)cc1C.Cc1cc(C(=O)NCc2cccc(O)c2)sc1C(=O)O
InChIInChI=1S/C21H29NO4SSi.C14H13NO4S/c1-14-11-17(27-18(14)20(24)25-5)19(23)22-13-15-9-8-10-16(12-15)26-28(6,7)21(2,3)4;1-8-5-11(20-12(8)14(18)19)13(17)15-7-9-3-2-4-10(16)6-9/h8-12H,13H2,1-7H3,(H,22,23);2-6,16H,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyFZWFLIYUXBYSGN-UHFFFAOYSA-N
MW710.95 g/mol
LogP7.55
Rot. Bonds10

About 5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carboxylic acid;methyl 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-3-methylthiophene-2-carboxylate

5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carboxylic acid;methyl 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-3-methylthiophene-2-carboxylate (PubChem CID 158191953) has the molecular formula C35H42N2O8S2Si and a molecular weight of 710.95 g/mol. Its IUPAC name is 5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carboxylic acid;methyl 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carboxylic acid;methyl 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-3-methylthiophene-2-carboxylate
PubChem CID158191953
Molecular FormulaC35H42N2O8S2Si
Molecular Weight710.95 g/mol
Exact Mass710.22
IUPAC Name5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carboxylic acid;methyl 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(=O)NCc2cccc(O[Si](C)(C)C(C)(C)C)c2)cc1C.Cc1cc(C(=O)NCc2cccc(O)c2)sc1C(=O)O
InChIInChI=1S/C21H29NO4SSi.C14H13NO4S/c1-14-11-17(27-18(14)20(24)25-5)19(23)22-13-15-9-8-10-16(12-15)26-28(6,7)21(2,3)4;1-8-5-11(20-12(8)14(18)19)13(17)15-7-9-3-2-4-10(16)6-9/h8-12H,13H2,1-7H3,(H,22,23);2-6,16H,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyFZWFLIYUXBYSGN-UHFFFAOYSA-N
XLogP7.55
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.95
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-propanoyl-4-(trifluoromethyl)thiophene-2-carboxamide
CID 123379153
3-[(1R)-1-carboxy-1-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-2-isocyanatoethyl]benzoic acid
CID 88897947
methyl 2-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylamino]acetate
CID 59524403
N-[(3-hydroxyphenyl)methyl]-2-(3-methoxyphenyl)acetamide
CID 47292082
N-[(3-hydroxyphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 47292096
5-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-4-methylthiophene-2-carboxamide
CID 79929368
N-[(3-hydroxyphenyl)methyl]-3-methoxybenzamide
CID 47292174
methyl 2-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylamino]-3-hydroxy-2-methylpropanoate
CID 59524397
4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2-chlorocyclohexa-1,5-diene-1-carboxylic acid
CID 163932863
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
N-[(3-hydroxyphenyl)methyl]-2,6-dimethylbenzamide
CID 103769243
methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2,6-dimethylbenzoyl]amino]prop-2-enoate
CID 70029291

Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carboxylic acid;methyl 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-3-methylthiophene-2-carboxylate?
The IUPAC name of 5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carboxylic acid;methyl 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-3-methylthiophene-2-carboxylate (CID 158191953) is 5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carboxylic acid;methyl 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for 5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carboxylic acid;methyl 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-3-methylthiophene-2-carboxylate?
The canonical SMILES for 5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carboxylic acid;methyl 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-3-methylthiophene-2-carboxylate is COC(=O)c1sc(C(=O)NCc2cccc(O[Si](C)(C)C(C)(C)C)c2)cc1C.Cc1cc(C(=O)NCc2cccc(O)c2)sc1C(=O)O.
What is the InChIKey of 5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carboxylic acid;methyl 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-3-methylthiophene-2-carboxylate?
The InChIKey is FZWFLIYUXBYSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4SSi.C14H13NO4S/c1-14-11-17(27-18(14)20(24)25-5)19(23)22-13-15-9-8-10-16(12-15)26-28(6,7)21(2,3)4;1-8-5-11(20-12(8)14(18)19)13(17)15-7-9-3-2-4-10(16)6-9/h8-12H,13H2,1-7H3,(H,22,23);2-6,16H,7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carboxylic acid;methyl 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-3-methylthiophene-2-carboxylate?
5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carboxylic acid;methyl 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-3-methylthiophene-2-carboxylate has a molecular weight of 710.95 g/mol, XLogP of 7.55, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carboxylic acid;methyl 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 158191953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).