methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylate

C22H26ClNO6S — CID 67148808

IUPACmethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26ClNO6S/c1-21(2,3)29-19(26)24(20(27)30-22(4,5)6)15-12-16(31-17(15)18(25)28-7)13-8-10-14(23)11-9-13/h8-12H,1-7H3
InChIKeyMSDUFAUFZJEYJA-UHFFFAOYSA-N
MW467.97 g/mol
LogP6.53
Rot. Bonds3

About methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylate

methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylate (PubChem CID 67148808) has the molecular formula C22H26ClNO6S and a molecular weight of 467.97 g/mol. Its IUPAC name is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylate
PubChem CID67148808
Molecular FormulaC22H26ClNO6S
Molecular Weight467.97 g/mol
Exact Mass467.12
IUPAC Namemethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26ClNO6S/c1-21(2,3)29-19(26)24(20(27)30-22(4,5)6)15-12-16(31-17(15)18(25)28-7)13-8-10-14(23)11-9-13/h8-12H,1-7H3
InChIKeyMSDUFAUFZJEYJA-UHFFFAOYSA-N
XLogP6.53
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.97
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylate (CID 67148808) is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylate?
The InChIKey is MSDUFAUFZJEYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO6S/c1-21(2,3)29-19(26)24(20(27)30-22(4,5)6)15-12-16(31-17(15)18(25)28-7)13-8-10-14(23)11-9-13/h8-12H,1-7H3.
What are the key properties of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylate?
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylate has a molecular weight of 467.97 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 67148808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).