5-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid

C15H11NO3S2 — CID 80722706

IUPAC5-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid
SMILESCc1ccc(NC(=O)c2cc3sccc3s2)c(C(=O)O)c1
InChIInChI=1S/C15H11NO3S2/c1-8-2-3-10(9(6-8)15(18)19)16-14(17)13-7-12-11(21-13)4-5-20-12/h2-7H,1H3,(H,16,17)(H,18,19)
InChIKeyHKNBBWUAYLRVHD-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.22
Rot. Bonds3

About 5-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid

5-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid (PubChem CID 80722706) has the molecular formula C15H11NO3S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid.

Molecular Properties

Compound Name5-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid
PubChem CID80722706
Molecular FormulaC15H11NO3S2
Molecular Weight317.39 g/mol
Exact Mass317.02
IUPAC Name5-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid
SMILESCc1ccc(NC(=O)c2cc3sccc3s2)c(C(=O)O)c1
InChIInChI=1S/C15H11NO3S2/c1-8-2-3-10(9(6-8)15(18)19)16-14(17)13-7-12-11(21-13)4-5-20-12/h2-7H,1H3,(H,16,17)(H,18,19)
InChIKeyHKNBBWUAYLRVHD-UHFFFAOYSA-N
XLogP4.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-hydroxy-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid
CID 80722230
5-iodo-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid
CID 80723029
5-amino-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid
CID 80722215
2-methyl-5-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid
CID 80723700
2-methyl-4-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid
CID 80722535
N-(4-amino-3-methylphenyl)thieno[3,2-b]thiophene-5-carboxamide
CID 80729190
3-fluoro-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid
CID 81498674
N-(5-propan-2-yl-1,2-oxazol-4-yl)thieno[3,2-b]thiophene-5-carboxamide
CID 154852926
2-[(2-fluoro-5-methylbenzoyl)amino]-5-methylbenzoic acid
CID 62515827
2-[(3,5-dihydroxybenzoyl)amino]-5-methylbenzoic acid
CID 107702371
5-methyl-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 43172074
5-methyl-2-[(2-methylbenzoyl)amino]benzoic acid
CID 21232994

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid?
The IUPAC name of 5-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid (CID 80722706) is 5-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid.
What is the SMILES notation for 5-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid?
The canonical SMILES for 5-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid is Cc1ccc(NC(=O)c2cc3sccc3s2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid?
The InChIKey is HKNBBWUAYLRVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S2/c1-8-2-3-10(9(6-8)15(18)19)16-14(17)13-7-12-11(21-13)4-5-20-12/h2-7H,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid?
5-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid has a molecular weight of 317.39 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid is sourced from PubChem (CID 80722706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).