2-[[5-(3,7-dihydro-2H-cyclohepta[b]furan-5-yl)thiophene-2-carbonyl]amino]benzoic acid

C21H17NO4S — CID 143429198

IUPAC2-[[5-(3,7-dihydro-2H-cyclohepta[b]furan-5-yl)thiophene-2-carbonyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(C2=CCC=C3OCCC3=C2)s1
InChIInChI=1S/C21H17NO4S/c23-20(22-16-6-2-1-5-15(16)21(24)25)19-9-8-18(27-19)14-4-3-7-17-13(12-14)10-11-26-17/h1-2,4-9,12H,3,10-11H2,(H,22,23)(H,24,25)
InChIKeyOLWLPTMTFCPTMM-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.72
Rot. Bonds4

About 2-[[5-(3,7-dihydro-2H-cyclohepta[b]furan-5-yl)thiophene-2-carbonyl]amino]benzoic acid

2-[[5-(3,7-dihydro-2H-cyclohepta[b]furan-5-yl)thiophene-2-carbonyl]amino]benzoic acid (PubChem CID 143429198) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-[[5-(3,7-dihydro-2H-cyclohepta[b]furan-5-yl)thiophene-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[5-(3,7-dihydro-2H-cyclohepta[b]furan-5-yl)thiophene-2-carbonyl]amino]benzoic acid
PubChem CID143429198
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name2-[[5-(3,7-dihydro-2H-cyclohepta[b]furan-5-yl)thiophene-2-carbonyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(C2=CCC=C3OCCC3=C2)s1
InChIInChI=1S/C21H17NO4S/c23-20(22-16-6-2-1-5-15(16)21(24)25)19-9-8-18(27-19)14-4-3-7-17-13(12-14)10-11-26-17/h1-2,4-9,12H,3,10-11H2,(H,22,23)(H,24,25)
InChIKeyOLWLPTMTFCPTMM-UHFFFAOYSA-N
XLogP4.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,7-dihydro-2H-cyclohepta[b]furan-5-yl)thiophene-2-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[5-(3,7-dihydro-2H-cyclohepta[b]furan-5-yl)thiophene-2-carbonyl]amino]benzoic acid (CID 143429198) is 2-[[5-(3,7-dihydro-2H-cyclohepta[b]furan-5-yl)thiophene-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[5-(3,7-dihydro-2H-cyclohepta[b]furan-5-yl)thiophene-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[5-(3,7-dihydro-2H-cyclohepta[b]furan-5-yl)thiophene-2-carbonyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1ccc(C2=CCC=C3OCCC3=C2)s1.
What is the InChIKey of 2-[[5-(3,7-dihydro-2H-cyclohepta[b]furan-5-yl)thiophene-2-carbonyl]amino]benzoic acid?
The InChIKey is OLWLPTMTFCPTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S/c23-20(22-16-6-2-1-5-15(16)21(24)25)19-9-8-18(27-19)14-4-3-7-17-13(12-14)10-11-26-17/h1-2,4-9,12H,3,10-11H2,(H,22,23)(H,24,25).
What are the key properties of 2-[[5-(3,7-dihydro-2H-cyclohepta[b]furan-5-yl)thiophene-2-carbonyl]amino]benzoic acid?
2-[[5-(3,7-dihydro-2H-cyclohepta[b]furan-5-yl)thiophene-2-carbonyl]amino]benzoic acid has a molecular weight of 379.44 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,7-dihydro-2H-cyclohepta[b]furan-5-yl)thiophene-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 143429198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).