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

C22H28N2O3S2 — CID 162665122

IUPACtert-butyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1cccc(NC(=S)Nc2sc3c(c2C(=O)OC(C)(C)C)C(C)CCC3)c1
InChIInChI=1S/C22H28N2O3S2/c1-13-8-6-11-16-17(13)18(20(25)27-22(2,3)4)19(29-16)24-21(28)23-14-9-7-10-15(12-14)26-5/h7,9-10,12-13H,6,8,11H2,1-5H3,(H2,23,24,28)
InChIKeyAUTFNZHPPVDHIE-UHFFFAOYSA-N
MW432.61 g/mol
LogP5.96
Rot. Bonds4

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

tert-butyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 162665122) has the molecular formula C22H28N2O3S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is tert-butyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID162665122
Molecular FormulaC22H28N2O3S2
Molecular Weight432.61 g/mol
Exact Mass432.15
IUPAC Nametert-butyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1cccc(NC(=S)Nc2sc3c(c2C(=O)OC(C)(C)C)C(C)CCC3)c1
InChIInChI=1S/C22H28N2O3S2/c1-13-8-6-11-16-17(13)18(20(25)27-22(2,3)4)19(29-16)24-21(28)23-14-9-7-10-15(12-14)26-5/h7,9-10,12-13H,6,8,11H2,1-5H3,(H2,23,24,28)
InChIKeyAUTFNZHPPVDHIE-UHFFFAOYSA-N
XLogP5.96
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 162665122) is tert-butyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COc1cccc(NC(=S)Nc2sc3c(c2C(=O)OC(C)(C)C)C(C)CCC3)c1.
What is the InChIKey of tert-butyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is AUTFNZHPPVDHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S2/c1-13-8-6-11-16-17(13)18(20(25)27-22(2,3)4)19(29-16)24-21(28)23-14-9-7-10-15(12-14)26-5/h7,9-10,12-13H,6,8,11H2,1-5H3,(H2,23,24,28).
What are the key properties of tert-butyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
tert-butyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 432.61 g/mol, XLogP of 5.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 162665122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).