2-(3-phenothiazin-10-ylpropanoylamino)-5-phenylthiophene-3-carboxamide

C26H21N3O2S2 — CID 2446842

IUPAC2-(3-phenothiazin-10-ylpropanoylamino)-5-phenylthiophene-3-carboxamide
SMILESNC(=O)c1cc(-c2ccccc2)sc1NC(=O)CCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C26H21N3O2S2/c27-25(31)18-16-23(17-8-2-1-3-9-17)33-26(18)28-24(30)14-15-29-19-10-4-6-12-21(19)32-22-13-7-5-11-20(22)29/h1-13,16H,14-15H2,(H2,27,31)(H,28,30)
InChIKeyBXJNWURIOMCEAV-UHFFFAOYSA-N
MW471.61 g/mol
LogP6.15
Rot. Bonds6

About 2-(3-phenothiazin-10-ylpropanoylamino)-5-phenylthiophene-3-carboxamide

2-(3-phenothiazin-10-ylpropanoylamino)-5-phenylthiophene-3-carboxamide (PubChem CID 2446842) has the molecular formula C26H21N3O2S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 2-(3-phenothiazin-10-ylpropanoylamino)-5-phenylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-(3-phenothiazin-10-ylpropanoylamino)-5-phenylthiophene-3-carboxamide
PubChem CID2446842
Molecular FormulaC26H21N3O2S2
Molecular Weight471.61 g/mol
Exact Mass471.11
IUPAC Name2-(3-phenothiazin-10-ylpropanoylamino)-5-phenylthiophene-3-carboxamide
SMILESNC(=O)c1cc(-c2ccccc2)sc1NC(=O)CCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C26H21N3O2S2/c27-25(31)18-16-23(17-8-2-1-3-9-17)33-26(18)28-24(30)14-15-29-19-10-4-6-12-21(19)32-22-13-7-5-11-20(22)29/h1-13,16H,14-15H2,(H2,27,31)(H,28,30)
InChIKeyBXJNWURIOMCEAV-UHFFFAOYSA-N
XLogP6.15
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Related Compounds

5-phenyl-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]thiophene-3-carboxamide
CID 3534907
2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxamide
CID 16857900
2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5-phenylthiophene-3-carboxamide
CID 16857906
2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-phenylthiophene-3-carboxamide
CID 7998372
2-[[2-(cyclopentylamino)acetyl]amino]-5-phenylthiophene-3-carboxamide
CID 9169110
3-phenothiazin-10-yl-N'-phenylpropanehydrazide
CID 78775040
2-[[2-(4-acetylanilino)acetyl]amino]-5-phenylthiophene-3-carboxamide
CID 9113396
2-[[2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide
CID 135996154
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
5-phenyl-2-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide
CID 70158303
3-phenothiazin-10-yl-N-[2-(triazol-1-yl)phenyl]propanamide
CID 112835297
2-[(4-methylphenyl)carbamoylamino]-5-phenylthiophene-3-carboxamide
CID 118729460

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenothiazin-10-ylpropanoylamino)-5-phenylthiophene-3-carboxamide?
The IUPAC name of 2-(3-phenothiazin-10-ylpropanoylamino)-5-phenylthiophene-3-carboxamide (CID 2446842) is 2-(3-phenothiazin-10-ylpropanoylamino)-5-phenylthiophene-3-carboxamide.
What is the SMILES notation for 2-(3-phenothiazin-10-ylpropanoylamino)-5-phenylthiophene-3-carboxamide?
The canonical SMILES for 2-(3-phenothiazin-10-ylpropanoylamino)-5-phenylthiophene-3-carboxamide is NC(=O)c1cc(-c2ccccc2)sc1NC(=O)CCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-(3-phenothiazin-10-ylpropanoylamino)-5-phenylthiophene-3-carboxamide?
The InChIKey is BXJNWURIOMCEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2S2/c27-25(31)18-16-23(17-8-2-1-3-9-17)33-26(18)28-24(30)14-15-29-19-10-4-6-12-21(19)32-22-13-7-5-11-20(22)29/h1-13,16H,14-15H2,(H2,27,31)(H,28,30).
What are the key properties of 2-(3-phenothiazin-10-ylpropanoylamino)-5-phenylthiophene-3-carboxamide?
2-(3-phenothiazin-10-ylpropanoylamino)-5-phenylthiophene-3-carboxamide has a molecular weight of 471.61 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenothiazin-10-ylpropanoylamino)-5-phenylthiophene-3-carboxamide is sourced from PubChem (CID 2446842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).