2-[[3-(propylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid

C25H26N2O3S — CID 159294573

IUPAC2-[[3-(propylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
SMILESCCCNc1cccc(C(=O)Nc2scc(C3CCc4ccccc4C3)c2C(=O)O)c1
InChIInChI=1S/C25H26N2O3S/c1-2-12-26-20-9-5-8-19(14-20)23(28)27-24-22(25(29)30)21(15-31-24)18-11-10-16-6-3-4-7-17(16)13-18/h3-9,14-15,18,26H,2,10-13H2,1H3,(H,27,28)(H,29,30)
InChIKeyLANWZGLXKMZLHH-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.79
Rot. Bonds7

About 2-[[3-(propylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid

2-[[3-(propylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid (PubChem CID 159294573) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-[[3-(propylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(propylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
PubChem CID159294573
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name2-[[3-(propylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
SMILESCCCNc1cccc(C(=O)Nc2scc(C3CCc4ccccc4C3)c2C(=O)O)c1
InChIInChI=1S/C25H26N2O3S/c1-2-12-26-20-9-5-8-19(14-20)23(28)27-24-22(25(29)30)21(15-31-24)18-11-10-16-6-3-4-7-17(16)13-18/h3-9,14-15,18,26H,2,10-13H2,1H3,(H,27,28)(H,29,30)
InChIKeyLANWZGLXKMZLHH-UHFFFAOYSA-N
XLogP5.79
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[3-(propylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid with MolForge

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Related Compounds

2-[[4-(2-methoxyethylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
CID 139391521
2-[[4-[ethyl(methylsulfanyl)amino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
CID 153334079
2-[[4-[(4-hydroxyoxan-4-yl)methylamino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
CID 139391529
2-[[4-(oxan-4-yloxy)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
CID 139391491
2-benzamido-4-cyclopropylthiophene-3-carboxylic acid
CID 139402341
ethyl 2-[[4-(difluoromethoxy)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 151676105
iodo 2-[(4-methylsulfonylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 170279820
3-[4-carboxy-5-[(3-methylbenzoyl)amino]thiophen-3-yl]piperidine-1-carboxylic acid
CID 58337795
2-(methylamino)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid;4-(1,2-thiazolidin-2-yl)benzaldehyde
CID 153334060
4-(4-ethylphenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 28859866
2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid
CID 23736184
3-(3-phenylpropylamino)-N-propylbenzamide
CID 78885469

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(propylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[[3-(propylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid (CID 159294573) is 2-[[3-(propylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[3-(propylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[3-(propylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid is CCCNc1cccc(C(=O)Nc2scc(C3CCc4ccccc4C3)c2C(=O)O)c1.
What is the InChIKey of 2-[[3-(propylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid?
The InChIKey is LANWZGLXKMZLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-2-12-26-20-9-5-8-19(14-20)23(28)27-24-22(25(29)30)21(15-31-24)18-11-10-16-6-3-4-7-17(16)13-18/h3-9,14-15,18,26H,2,10-13H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[3-(propylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid?
2-[[3-(propylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid has a molecular weight of 434.56 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(propylamino)benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 159294573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).