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

C23H27ClFNO6S — CID 177164992

IUPACmethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-chloro-5-fluorophenyl)methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(Cc2cc(F)ccc2Cl)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27ClFNO6S/c1-22(2,3)31-20(28)26(21(29)32-23(4,5)6)17-14(12-33-18(17)19(27)30-7)10-13-11-15(25)8-9-16(13)24/h8-9,11-12H,10H2,1-7H3
InChIKeyMUEJTLJYNWRFKG-UHFFFAOYSA-N
MW499.99 g/mol
LogP6.59
Rot. Bonds4

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

methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-chloro-5-fluorophenyl)methyl]thiophene-2-carboxylate (PubChem CID 177164992) has the molecular formula C23H27ClFNO6S and a molecular weight of 499.99 g/mol. Its IUPAC name is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-chloro-5-fluorophenyl)methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-chloro-5-fluorophenyl)methyl]thiophene-2-carboxylate
PubChem CID177164992
Molecular FormulaC23H27ClFNO6S
Molecular Weight499.99 g/mol
Exact Mass499.12
IUPAC Namemethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-chloro-5-fluorophenyl)methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(Cc2cc(F)ccc2Cl)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27ClFNO6S/c1-22(2,3)31-20(28)26(21(29)32-23(4,5)6)17-14(12-33-18(17)19(27)30-7)10-13-11-15(25)8-9-16(13)24/h8-9,11-12H,10H2,1-7H3
InChIKeyMUEJTLJYNWRFKG-UHFFFAOYSA-N
XLogP6.59
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.99
LogP ≤ 56.59
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]-4-[(2-chloro-5-fluorophenyl)methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-chloro-5-fluorophenyl)methyl]thiophene-2-carboxylate (CID 177164992) is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-chloro-5-fluorophenyl)methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-chloro-5-fluorophenyl)methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-chloro-5-fluorophenyl)methyl]thiophene-2-carboxylate is COC(=O)c1scc(Cc2cc(F)ccc2Cl)c1N(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]-4-[(2-chloro-5-fluorophenyl)methyl]thiophene-2-carboxylate?
The InChIKey is MUEJTLJYNWRFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFNO6S/c1-22(2,3)31-20(28)26(21(29)32-23(4,5)6)17-14(12-33-18(17)19(27)30-7)10-13-11-15(25)8-9-16(13)24/h8-9,11-12H,10H2,1-7H3.
What are the key properties of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-chloro-5-fluorophenyl)methyl]thiophene-2-carboxylate?
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-chloro-5-fluorophenyl)methyl]thiophene-2-carboxylate has a molecular weight of 499.99 g/mol, XLogP of 6.59, 4 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]-4-[(2-chloro-5-fluorophenyl)methyl]thiophene-2-carboxylate is sourced from PubChem (CID 177164992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).