2-N-[3-(methylsulfanylamino)phenyl]-4-N-[(4-morpholin-4-ylphenyl)methyl]thiophene-2,4-dicarboxamide

C24H26N4O3S2 — CID 169152087

IUPAC2-N-[3-(methylsulfanylamino)phenyl]-4-N-[(4-morpholin-4-ylphenyl)methyl]thiophene-2,4-dicarboxamide
SMILESCSNc1cccc(NC(=O)c2cc(C(=O)NCc3ccc(N4CCOCC4)cc3)cs2)c1
InChIInChI=1S/C24H26N4O3S2/c1-32-27-20-4-2-3-19(14-20)26-24(30)22-13-18(16-33-22)23(29)25-15-17-5-7-21(8-6-17)28-9-11-31-12-10-28/h2-8,13-14,16,27H,9-12,15H2,1H3,(H,25,29)(H,26,30)
InChIKeyOALSOVNTZQPZHA-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.46
Rot. Bonds8

About 2-N-[3-(methylsulfanylamino)phenyl]-4-N-[(4-morpholin-4-ylphenyl)methyl]thiophene-2,4-dicarboxamide

2-N-[3-(methylsulfanylamino)phenyl]-4-N-[(4-morpholin-4-ylphenyl)methyl]thiophene-2,4-dicarboxamide (PubChem CID 169152087) has the molecular formula C24H26N4O3S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 2-N-[3-(methylsulfanylamino)phenyl]-4-N-[(4-morpholin-4-ylphenyl)methyl]thiophene-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N-[3-(methylsulfanylamino)phenyl]-4-N-[(4-morpholin-4-ylphenyl)methyl]thiophene-2,4-dicarboxamide
PubChem CID169152087
Molecular FormulaC24H26N4O3S2
Molecular Weight482.63 g/mol
Exact Mass482.14
IUPAC Name2-N-[3-(methylsulfanylamino)phenyl]-4-N-[(4-morpholin-4-ylphenyl)methyl]thiophene-2,4-dicarboxamide
SMILESCSNc1cccc(NC(=O)c2cc(C(=O)NCc3ccc(N4CCOCC4)cc3)cs2)c1
InChIInChI=1S/C24H26N4O3S2/c1-32-27-20-4-2-3-19(14-20)26-24(30)22-13-18(16-33-22)23(29)25-15-17-5-7-21(8-6-17)28-9-11-31-12-10-28/h2-8,13-14,16,27H,9-12,15H2,1H3,(H,25,29)(H,26,30)
InChIKeyOALSOVNTZQPZHA-UHFFFAOYSA-N
XLogP4.46
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(methylsulfanylamino)phenyl]-4-N-[(4-morpholin-4-ylphenyl)methyl]thiophene-2,4-dicarboxamide?
The IUPAC name of 2-N-[3-(methylsulfanylamino)phenyl]-4-N-[(4-morpholin-4-ylphenyl)methyl]thiophene-2,4-dicarboxamide (CID 169152087) is 2-N-[3-(methylsulfanylamino)phenyl]-4-N-[(4-morpholin-4-ylphenyl)methyl]thiophene-2,4-dicarboxamide.
What is the SMILES notation for 2-N-[3-(methylsulfanylamino)phenyl]-4-N-[(4-morpholin-4-ylphenyl)methyl]thiophene-2,4-dicarboxamide?
The canonical SMILES for 2-N-[3-(methylsulfanylamino)phenyl]-4-N-[(4-morpholin-4-ylphenyl)methyl]thiophene-2,4-dicarboxamide is CSNc1cccc(NC(=O)c2cc(C(=O)NCc3ccc(N4CCOCC4)cc3)cs2)c1.
What is the InChIKey of 2-N-[3-(methylsulfanylamino)phenyl]-4-N-[(4-morpholin-4-ylphenyl)methyl]thiophene-2,4-dicarboxamide?
The InChIKey is OALSOVNTZQPZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S2/c1-32-27-20-4-2-3-19(14-20)26-24(30)22-13-18(16-33-22)23(29)25-15-17-5-7-21(8-6-17)28-9-11-31-12-10-28/h2-8,13-14,16,27H,9-12,15H2,1H3,(H,25,29)(H,26,30).
What are the key properties of 2-N-[3-(methylsulfanylamino)phenyl]-4-N-[(4-morpholin-4-ylphenyl)methyl]thiophene-2,4-dicarboxamide?
2-N-[3-(methylsulfanylamino)phenyl]-4-N-[(4-morpholin-4-ylphenyl)methyl]thiophene-2,4-dicarboxamide has a molecular weight of 482.63 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(methylsulfanylamino)phenyl]-4-N-[(4-morpholin-4-ylphenyl)methyl]thiophene-2,4-dicarboxamide is sourced from PubChem (CID 169152087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).