methyl 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H28N2O4S2 — CID 5118263

IUPACmethyl 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC(=O)COc2ccc(C(C)(C)C)cc2)sc2c1CCCC2
InChIInChI=1S/C23H28N2O4S2/c1-23(2,3)14-9-11-15(12-10-14)29-13-18(26)24-22(30)25-20-19(21(27)28-4)16-7-5-6-8-17(16)31-20/h9-12H,5-8,13H2,1-4H3,(H2,24,25,26,30)
InChIKeyPFQLCIXENWYYNV-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.60
Rot. Bonds5

About methyl 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5118263) has the molecular formula C23H28N2O4S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is methyl 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5118263
Molecular FormulaC23H28N2O4S2
Molecular Weight460.62 g/mol
Exact Mass460.15
IUPAC Namemethyl 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC(=O)COc2ccc(C(C)(C)C)cc2)sc2c1CCCC2
InChIInChI=1S/C23H28N2O4S2/c1-23(2,3)14-9-11-15(12-10-14)29-13-18(26)24-22(30)25-20-19(21(27)28-4)16-7-5-6-8-17(16)31-20/h9-12H,5-8,13H2,1-4H3,(H2,24,25,26,30)
InChIKeyPFQLCIXENWYYNV-UHFFFAOYSA-N
XLogP4.60
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19188733
methyl 2-[[(2-phenoxyacetyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508592
methyl 2-[[2-(4-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 978706
methyl 2-[(4-ethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4948865
methyl 2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051175
methyl 2-[[2-(4-bromophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2789289
methyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7818567
methyl 2-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1002758
methyl 2-(4-phenoxybutanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19188402
methyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16540646
methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19632606
methyl 2-[(4-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23964082

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5118263) is methyl 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=S)NC(=O)COc2ccc(C(C)(C)C)cc2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PFQLCIXENWYYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S2/c1-23(2,3)14-9-11-15(12-10-14)29-13-18(26)24-22(30)25-20-19(21(27)28-4)16-7-5-6-8-17(16)31-20/h9-12H,5-8,13H2,1-4H3,(H2,24,25,26,30).
What are the key properties of methyl 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 460.62 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5118263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).