methyl 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate

C15H10BrF2NO3S — CID 24659299

IUPACmethyl 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)/C=C/c2ccc(Br)s2)c(F)cc1F
InChIInChI=1S/C15H10BrF2NO3S/c1-22-15(21)9-6-12(11(18)7-10(9)17)19-14(20)5-3-8-2-4-13(16)23-8/h2-7H,1H3,(H,19,20)/b5-3+
InChIKeyNGPBBTDZFQNSAK-HWKANZROSA-N
MW402.22 g/mol
LogP4.23
Rot. Bonds4

About methyl 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate

methyl 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate (PubChem CID 24659299) has the molecular formula C15H10BrF2NO3S and a molecular weight of 402.22 g/mol. Its IUPAC name is methyl 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate
PubChem CID24659299
Molecular FormulaC15H10BrF2NO3S
Molecular Weight402.22 g/mol
Exact Mass400.95
IUPAC Namemethyl 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)/C=C/c2ccc(Br)s2)c(F)cc1F
InChIInChI=1S/C15H10BrF2NO3S/c1-22-15(21)9-6-12(11(18)7-10(9)17)19-14(20)5-3-8-2-4-13(16)23-8/h2-7H,1H3,(H,19,20)/b5-3+
InChIKeyNGPBBTDZFQNSAK-HWKANZROSA-N
XLogP4.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.22
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate (CID 24659299) is methyl 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate is COC(=O)c1cc(NC(=O)/C=C/c2ccc(Br)s2)c(F)cc1F.
What is the InChIKey of methyl 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate?
The InChIKey is NGPBBTDZFQNSAK-HWKANZROSA-N. The full InChI is InChI=1S/C15H10BrF2NO3S/c1-22-15(21)9-6-12(11(18)7-10(9)17)19-14(20)5-3-8-2-4-13(16)23-8/h2-7H,1H3,(H,19,20)/b5-3+.
What are the key properties of methyl 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate?
methyl 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate has a molecular weight of 402.22 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate is sourced from PubChem (CID 24659299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).