methyl 2-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate

C26H33N3O4S3 — CID 19679153

IUPACmethyl 2-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)Nc2ccc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)cc2)c1C(=O)OC
InChIInChI=1S/C26H33N3O4S3/c1-4-21-15(2)35-23(22(21)24(30)33-3)28-25(34)27-19-5-7-20(8-6-19)36(31,32)29-26-12-16-9-17(13-26)11-18(10-16)14-26/h5-8,16-18,29H,4,9-14H2,1-3H3,(H2,27,28,34)
InChIKeyUNLAEHVGNZRDOJ-UHFFFAOYSA-N
MW547.77 g/mol
LogP5.46
Rot. Bonds7

About methyl 2-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate

methyl 2-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 19679153) has the molecular formula C26H33N3O4S3 and a molecular weight of 547.77 g/mol. Its IUPAC name is methyl 2-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID19679153
Molecular FormulaC26H33N3O4S3
Molecular Weight547.77 g/mol
Exact Mass547.16
IUPAC Namemethyl 2-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)Nc2ccc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)cc2)c1C(=O)OC
InChIInChI=1S/C26H33N3O4S3/c1-4-21-15(2)35-23(22(21)24(30)33-3)28-25(34)27-19-5-7-20(8-6-19)36(31,32)29-26-12-16-9-17(13-26)11-18(10-16)14-26/h5-8,16-18,29H,4,9-14H2,1-3H3,(H2,27,28,34)
InChIKeyUNLAEHVGNZRDOJ-UHFFFAOYSA-N
XLogP5.46
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.77
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-acetamidophenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19678504
1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
CID 19679134
ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 8659208
methyl 4-ethyl-5-methyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 972224
methyl 4-ethyl-5-methyl-2-[(4-methylphenyl)sulfonylamino]thiophene-3-carboxylate
CID 71654905
methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 2211597
1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2,5-dichlorophenyl)thiourea
CID 19679104
methyl 2-[(5-chloro-2-pyridinyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19686307
methyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19687045
methyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 17277679
methyl 4-ethyl-5-methyl-2-[(6-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 17298763
methyl 2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19678693

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 19679153) is methyl 2-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=S)Nc2ccc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)cc2)c1C(=O)OC.
What is the InChIKey of methyl 2-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is UNLAEHVGNZRDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S3/c1-4-21-15(2)35-23(22(21)24(30)33-3)28-25(34)27-19-5-7-20(8-6-19)36(31,32)29-26-12-16-9-17(13-26)11-18(10-16)14-26/h5-8,16-18,29H,4,9-14H2,1-3H3,(H2,27,28,34).
What are the key properties of methyl 2-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
methyl 2-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 547.77 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19679153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).