methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate

C25H22N2O3S2 — CID 3259528

IUPACmethyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCC(C)C3)cc1
InChIInChI=1S/C25H22N2O3S2/c1-14-7-12-17-20(13-14)32-24(21(17)23-26-18-5-3-4-6-19(18)31-23)27-22(28)15-8-10-16(11-9-15)25(29)30-2/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,27,28)
InChIKeyNUICEGNQVVMSDH-UHFFFAOYSA-N
MW462.60 g/mol
LogP6.19
Rot. Bonds4

About methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate

methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate (PubChem CID 3259528) has the molecular formula C25H22N2O3S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate
PubChem CID3259528
Molecular FormulaC25H22N2O3S2
Molecular Weight462.60 g/mol
Exact Mass462.11
IUPAC Namemethyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCC(C)C3)cc1
InChIInChI=1S/C25H22N2O3S2/c1-14-7-12-17-20(13-14)32-24(21(17)23-26-18-5-3-4-6-19(18)31-23)27-22(28)15-8-10-16(11-9-15)25(29)30-2/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,27,28)
InChIKeyNUICEGNQVVMSDH-UHFFFAOYSA-N
XLogP6.19
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate with MolForge

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide
CID 43980960
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethylsulfonylbenzamide
CID 44989692
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121043960
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methoxyphenoxy)acetamide
CID 121028607
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 121028669
N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-1-benzofuran-2-carboxamide
CID 40888477
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloro-6-fluorobenzamide
CID 121028621
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043204
N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)acetamide
CID 41099900
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 43980729
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenyl)sulfonylacetamide
CID 43980620
methyl 4-[(2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]benzoate
CID 4604595

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate (CID 3259528) is methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCC(C)C3)cc1.
What is the InChIKey of methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate?
The InChIKey is NUICEGNQVVMSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S2/c1-14-7-12-17-20(13-14)32-24(21(17)23-26-18-5-3-4-6-19(18)31-23)27-22(28)15-8-10-16(11-9-15)25(29)30-2/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,27,28).
What are the key properties of methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate?
methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate has a molecular weight of 462.60 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 3259528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).