N-[3-oxo-3-[4-(pyrimidin-2-ylsulfamoyl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide

C22H17N5O4S3 — CID 74381633

IUPACN-[3-oxo-3-[4-(pyrimidin-2-ylsulfamoyl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(=Cc1cccs1)NC(=O)c1cccs1
InChIInChI=1S/C22H17N5O4S3/c28-20(18(14-16-4-1-12-32-16)26-21(29)19-5-2-13-33-19)25-15-6-8-17(9-7-15)34(30,31)27-22-23-10-3-11-24-22/h1-14H,(H,25,28)(H,26,29)(H,23,24,27)
InChIKeyPENRZFCUHJBZHQ-UHFFFAOYSA-N
MW511.61 g/mol
LogP3.81
Rot. Bonds8

About N-[3-oxo-3-[4-(pyrimidin-2-ylsulfamoyl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide

N-[3-oxo-3-[4-(pyrimidin-2-ylsulfamoyl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide (PubChem CID 74381633) has the molecular formula C22H17N5O4S3 and a molecular weight of 511.61 g/mol. Its IUPAC name is N-[3-oxo-3-[4-(pyrimidin-2-ylsulfamoyl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-oxo-3-[4-(pyrimidin-2-ylsulfamoyl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide
PubChem CID74381633
Molecular FormulaC22H17N5O4S3
Molecular Weight511.61 g/mol
Exact Mass511.04
IUPAC NameN-[3-oxo-3-[4-(pyrimidin-2-ylsulfamoyl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(=Cc1cccs1)NC(=O)c1cccs1
InChIInChI=1S/C22H17N5O4S3/c28-20(18(14-16-4-1-12-32-16)26-21(29)19-5-2-13-33-19)25-15-6-8-17(9-7-15)34(30,31)27-22-23-10-3-11-24-22/h1-14H,(H,25,28)(H,26,29)(H,23,24,27)
InChIKeyPENRZFCUHJBZHQ-UHFFFAOYSA-N
XLogP3.81
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3120733
N-(3-anilino-3-oxo-1-thiophen-2-ylprop-1-en-2-yl)benzamide
CID 783464
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiophene-2-carboxamide
CID 94151005
N-[(E)-3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide
CID 5347264
5-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiophene-2-carboxamide
CID 26912608
(Z)-2-methyl-3-phenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 1314273
2,3-diphenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 2937591
4-(thiophene-2-carbonylamino)benzenesulfonyl chloride
CID 15384313
2,3,4,5,6-pentafluoro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 2169475
N-[(Z)-3-oxo-1-phenyl-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]furan-2-carboxamide
CID 2196863
N-[(E)-3-(2-methoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide
CID 5442635
N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]benzamide
CID 1179236

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-[4-(pyrimidin-2-ylsulfamoyl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-oxo-3-[4-(pyrimidin-2-ylsulfamoyl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide (CID 74381633) is N-[3-oxo-3-[4-(pyrimidin-2-ylsulfamoyl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-oxo-3-[4-(pyrimidin-2-ylsulfamoyl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-oxo-3-[4-(pyrimidin-2-ylsulfamoyl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide is O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(=Cc1cccs1)NC(=O)c1cccs1.
What is the InChIKey of N-[3-oxo-3-[4-(pyrimidin-2-ylsulfamoyl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide?
The InChIKey is PENRZFCUHJBZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4S3/c28-20(18(14-16-4-1-12-32-16)26-21(29)19-5-2-13-33-19)25-15-6-8-17(9-7-15)34(30,31)27-22-23-10-3-11-24-22/h1-14H,(H,25,28)(H,26,29)(H,23,24,27).
What are the key properties of N-[3-oxo-3-[4-(pyrimidin-2-ylsulfamoyl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide?
N-[3-oxo-3-[4-(pyrimidin-2-ylsulfamoyl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide has a molecular weight of 511.61 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-3-[4-(pyrimidin-2-ylsulfamoyl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 74381633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).