5,5-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

C21H25NO5S — CID 1219199

IUPAC5,5-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
SMILESCC(C)COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)cc1
InChIInChI=1S/C21H25NO5S/c1-12(2)10-26-14-7-5-13(6-8-14)18(23)22-19-17(20(24)25)15-9-21(3,4)27-11-16(15)28-19/h5-8,12H,9-11H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyVIQAAUANLKEQLL-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.58
Rot. Bonds6

About 5,5-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

5,5-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid (PubChem CID 1219199) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is 5,5-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
PubChem CID1219199
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name5,5-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
SMILESCC(C)COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)cc1
InChIInChI=1S/C21H25NO5S/c1-12(2)10-26-14-7-5-13(6-8-14)18(23)22-19-17(20(24)25)15-9-21(3,4)27-11-16(15)28-19/h5-8,12H,9-11H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyVIQAAUANLKEQLL-UHFFFAOYSA-N
XLogP4.58
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5,5-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid with MolForge

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Related Compounds

2-[(4-Tert-butylbenzoyl)amino]-4-(4-methoxyphenyl)-3-thiophenecarboxylic acid
CID 1724256
Cid-1067700
CID 1067700
2-(4-Methoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 675881
2-Benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
CID 817029
2-(4-Methoxybenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2306193
2-[(3-Methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 705171
5-Ethyl-2-{[3-(4-methoxyphenyl)acryloyl]amino}-3-thiophenecarboxylic acid
CID 776614
5-Ethyl-2-(3,4,5-trimethoxybenzamido)thiophene-3-carboxylic acid
CID 1082731
Ethyl 2-{[(2E)-3-(4-methoxyphenyl)-2-propenoyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5710767
5-{[5-Ethyl-3-(4-methoxybenzoyl)-2-thienyl]amino}-3,3-dimethyl-5-oxopentanoic acid
CID 2814703
2-(2-hydroxybenzamido)-5,5,7,7-tetramethyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 117858047
Ethyl 2-(acetylamino)-7-(acetyloxy)benzo[b]thiophene-3-carboxylate
CID 838288

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid (CID 1219199) is 5,5-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid is CC(C)COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)cc1.
What is the InChIKey of 5,5-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid?
The InChIKey is VIQAAUANLKEQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-12(2)10-26-14-7-5-13(6-8-14)18(23)22-19-17(20(24)25)15-9-21(3,4)27-11-16(15)28-19/h5-8,12H,9-11H2,1-4H3,(H,22,23)(H,24,25).
What are the key properties of 5,5-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid?
5,5-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid has a molecular weight of 403.50 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid is sourced from PubChem (CID 1219199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).