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

C19H21ClFNO4S — CID 177165001

IUPACmethyl 4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(Cc2cc(F)ccc2Cl)c1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H21ClFNO4S/c1-19(2,3)26-18(24)22(4)15-12(10-27-16(15)17(23)25-5)8-11-9-13(21)6-7-14(11)20/h6-7,9-10H,8H2,1-5H3
InChIKeyWIFKVWFBWNMDFR-UHFFFAOYSA-N
MW413.90 g/mol
LogP5.29
Rot. Bonds4

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

methyl 4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate (PubChem CID 177165001) has the molecular formula C19H21ClFNO4S and a molecular weight of 413.90 g/mol. Its IUPAC name is methyl 4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
PubChem CID177165001
Molecular FormulaC19H21ClFNO4S
Molecular Weight413.90 g/mol
Exact Mass413.09
IUPAC Namemethyl 4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(Cc2cc(F)ccc2Cl)c1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H21ClFNO4S/c1-19(2,3)26-18(24)22(4)15-12(10-27-16(15)17(23)25-5)8-11-9-13(21)6-7-14(11)20/h6-7,9-10H,8H2,1-5H3
InChIKeyWIFKVWFBWNMDFR-UHFFFAOYSA-N
XLogP5.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.90
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

Methyl 2-(4-chlorophenyl)-4-[[3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylate
CID 68372228
Methyl 2-(4-chlorophenyl)-4-[[3-(2-chlorophenyl)-2-fluoropropanoyl]-phenylmethoxycarbonylamino]thiophene-3-carboxylate
CID 68372229
Methyl 2-(4-chlorophenyl)-4-[(2-fluoro-3-phenylpropanoyl)amino]thiophene-3-carboxylate
CID 68372230
Methyl 2-(4-chlorophenyl)-4-[(2-fluoro-3-phenylpropanoyl)-phenylmethoxycarbonylamino]thiophene-3-carboxylate
CID 68372231
Methyl 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate
CID 69165697
Tert-butyl 2-(4-chlorophenyl)-4-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylate
CID 89974637
1-O-benzyl 7-O-methyl 3-fluoro-3,4-dihydro-2H-thieno[3,4-b]pyridine-1,7-dicarboxylate
CID 156443305
Methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
CID 177164952
methyl (Z)-3-[4-(2-chloro-5-fluorobenzoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 177164972
Methyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-formyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
CID 177164975
Methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-chloro-5-fluorophenyl)methyl]thiophene-2-carboxylate
CID 177164992
Methyl 4-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
CID 177165008

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate (CID 177165001) is methyl 4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate is COC(=O)c1scc(Cc2cc(F)ccc2Cl)c1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
The InChIKey is WIFKVWFBWNMDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO4S/c1-19(2,3)26-18(24)22(4)15-12(10-27-16(15)17(23)25-5)8-11-9-13(21)6-7-14(11)20/h6-7,9-10H,8H2,1-5H3.
What are the key properties of methyl 4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
methyl 4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate has a molecular weight of 413.90 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 177165001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).