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

C25H26N2O3S2 — CID 153334079

IUPAC2-[[4-[ethyl(methylsulfanyl)amino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
SMILESCCN(SC)c1ccc(C(=O)Nc2scc(C3CCc4ccccc4C3)c2C(=O)O)cc1
InChIInChI=1S/C25H26N2O3S2/c1-3-27(31-2)20-12-10-17(11-13-20)23(28)26-24-22(25(29)30)21(15-32-24)19-9-8-16-6-4-5-7-18(16)14-19/h4-7,10-13,15,19H,3,8-9,14H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyCGMOBAGDPFBLEK-UHFFFAOYSA-N
MW466.63 g/mol
LogP6.08
Rot. Bonds7

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

2-[[4-[ethyl(methylsulfanyl)amino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid (PubChem CID 153334079) has the molecular formula C25H26N2O3S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-[[4-[ethyl(methylsulfanyl)amino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[ethyl(methylsulfanyl)amino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
PubChem CID153334079
Molecular FormulaC25H26N2O3S2
Molecular Weight466.63 g/mol
Exact Mass466.14
IUPAC Name2-[[4-[ethyl(methylsulfanyl)amino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
SMILESCCN(SC)c1ccc(C(=O)Nc2scc(C3CCc4ccccc4C3)c2C(=O)O)cc1
InChIInChI=1S/C25H26N2O3S2/c1-3-27(31-2)20-12-10-17(11-13-20)23(28)26-24-22(25(29)30)21(15-32-24)19-9-8-16-6-4-5-7-18(16)14-19/h4-7,10-13,15,19H,3,8-9,14H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyCGMOBAGDPFBLEK-UHFFFAOYSA-N
XLogP6.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[ethyl(methylsulfanyl)amino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[[4-[ethyl(methylsulfanyl)amino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid (CID 153334079) is 2-[[4-[ethyl(methylsulfanyl)amino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[4-[ethyl(methylsulfanyl)amino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[4-[ethyl(methylsulfanyl)amino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid is CCN(SC)c1ccc(C(=O)Nc2scc(C3CCc4ccccc4C3)c2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[ethyl(methylsulfanyl)amino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid?
The InChIKey is CGMOBAGDPFBLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S2/c1-3-27(31-2)20-12-10-17(11-13-20)23(28)26-24-22(25(29)30)21(15-32-24)19-9-8-16-6-4-5-7-18(16)14-19/h4-7,10-13,15,19H,3,8-9,14H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 2-[[4-[ethyl(methylsulfanyl)amino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid?
2-[[4-[ethyl(methylsulfanyl)amino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid has a molecular weight of 466.63 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[ethyl(methylsulfanyl)amino]benzoyl]amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 153334079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).