3-[(5-bromofuran-2-carbonyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid

C17H9BrF3NO5S — CID 53495057

IUPAC3-[(5-bromofuran-2-carbonyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
SMILESO=C(Nc1cc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)O)c1ccc(Br)o1
InChIInChI=1S/C17H9BrF3NO5S/c18-13-6-5-11(26-13)15(23)22-10-7-12(28-14(10)16(24)25)8-1-3-9(4-2-8)27-17(19,20)21/h1-7H,(H,22,23)(H,24,25)
InChIKeyPXGWTXYIDMSABV-UHFFFAOYSA-N
MW476.23 g/mol
LogP5.62
Rot. Bonds5

About 3-[(5-bromofuran-2-carbonyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid

3-[(5-bromofuran-2-carbonyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid (PubChem CID 53495057) has the molecular formula C17H9BrF3NO5S and a molecular weight of 476.23 g/mol. Its IUPAC name is 3-[(5-bromofuran-2-carbonyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromofuran-2-carbonyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
PubChem CID53495057
Molecular FormulaC17H9BrF3NO5S
Molecular Weight476.23 g/mol
Exact Mass474.93
IUPAC Name3-[(5-bromofuran-2-carbonyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
SMILESO=C(Nc1cc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)O)c1ccc(Br)o1
InChIInChI=1S/C17H9BrF3NO5S/c18-13-6-5-11(26-13)15(23)22-10-7-12(28-14(10)16(24)25)8-1-3-9(4-2-8)27-17(19,20)21/h1-7H,(H,22,23)(H,24,25)
InChIKeyPXGWTXYIDMSABV-UHFFFAOYSA-N
XLogP5.62
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.23
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,6-difluorobenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 53495055
3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 20775718
3-[(2,6-dichlorophenyl)carbamoylamino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 57423656
3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
CID 57423655
3-[(5-bromofuran-2-carbonyl)amino]thiophene-2-carboxylic acid
CID 16787412
5-bromo-N-(2-bromo-5-methoxyphenyl)furan-2-carboxamide
CID 51130825
3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 10226303
5-[(5-bromofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylic acid
CID 16792115
5-bromo-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]furan-2-carboxamide
CID 108933256
3-[(2,6-difluorobenzoyl)amino]-5-(4-methylphenyl)thiophene-2-carboxylic acid
CID 53470422
5-bromo-N-[4-iodo-2-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 3473060
5-bromo-N-(5-methoxy-2-pyrrolidin-1-ylphenyl)furan-2-carboxamide
CID 6496960

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromofuran-2-carbonyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(5-bromofuran-2-carbonyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid (CID 53495057) is 3-[(5-bromofuran-2-carbonyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(5-bromofuran-2-carbonyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(5-bromofuran-2-carbonyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid is O=C(Nc1cc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)O)c1ccc(Br)o1.
What is the InChIKey of 3-[(5-bromofuran-2-carbonyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid?
The InChIKey is PXGWTXYIDMSABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrF3NO5S/c18-13-6-5-11(26-13)15(23)22-10-7-12(28-14(10)16(24)25)8-1-3-9(4-2-8)27-17(19,20)21/h1-7H,(H,22,23)(H,24,25).
What are the key properties of 3-[(5-bromofuran-2-carbonyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid?
3-[(5-bromofuran-2-carbonyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid has a molecular weight of 476.23 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromofuran-2-carbonyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 53495057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).