methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate

C20H26N2O3S — CID 97006015

IUPACmethyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)N[C@H](c2cccs2)C(C)(C)C)cc1
InChIInChI=1S/C20H26N2O3S/c1-20(2,3)17(16-7-6-12-26-16)21-19(24)22(4)13-14-8-10-15(11-9-14)18(23)25-5/h6-12,17H,13H2,1-5H3,(H,21,24)/t17-/m1/s1
InChIKeyVVVRDYDVFGREIK-QGZVFWFLSA-N
MW374.51 g/mol
LogP4.46
Rot. Bonds5

About methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate

methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate (PubChem CID 97006015) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate
PubChem CID97006015
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Namemethyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)N[C@H](c2cccs2)C(C)(C)C)cc1
InChIInChI=1S/C20H26N2O3S/c1-20(2,3)17(16-7-6-12-26-16)21-19(24)22(4)13-14-8-10-15(11-9-14)18(23)25-5/h6-12,17H,13H2,1-5H3,(H,21,24)/t17-/m1/s1
InChIKeyVVVRDYDVFGREIK-QGZVFWFLSA-N
XLogP4.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate (CID 97006015) is methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate is COC(=O)c1ccc(CN(C)C(=O)N[C@H](c2cccs2)C(C)(C)C)cc1.
What is the InChIKey of methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate?
The InChIKey is VVVRDYDVFGREIK-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-20(2,3)17(16-7-6-12-26-16)21-19(24)22(4)13-14-8-10-15(11-9-14)18(23)25-5/h6-12,17H,13H2,1-5H3,(H,21,24)/t17-/m1/s1.
What are the key properties of methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate?
methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate has a molecular weight of 374.51 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate is sourced from PubChem (CID 97006015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).