5-acetylthiophene-2-carboxylic acid;N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid;5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid

C58H54N8O11S4 — CID 159515494

IUPAC5-acetylthiophene-2-carboxylic acid;N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid;5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCC(=O)c1ccc(C(=O)O)s1.CN(C)/C=C/C(=O)c1ccc(C(=O)O)s1.O=C(NCc1ccccc1)c1ccc(-c2ccnc(Nc3ccc(CCO)cc3)n2)s1.O=C(O)c1ccc(-c2ccnc(Nc3ccc(CCO)cc3)n2)s1
InChIInChI=1S/C24H22N4O2S.C17H15N3O3S.C10H11NO3S.C7H6O3S/c29-15-13-17-6-8-19(9-7-17)27-24-25-14-12-20(28-24)21-10-11-22(31-21)23(30)26-16-18-4-2-1-3-5-18;21-10-8-11-1-3-12(4-2-11)19-17-18-9-7-13(20-17)14-5-6-15(24-14)16(22)23;1-11(2)6-5-7(12)8-3-4-9(15-8)10(13)14;1-4(8)5-2-3-6(11-5)7(9)10/h1-12,14,29H,13,15-16H2,(H,26,30)(H,25,27,28);1-7,9,21H,8,10H2,(H,22,23)(H,18,19,20);3-6H,1-2H3,(H,13,14);2-3H,1H3,(H,9,10)/b;;6-5+;
InChIKeyMBDHUQBZUQZLBI-NNDYSKATSA-N
MW1167.38 g/mol
LogP10.95
Rot. Bonds20

About 5-acetylthiophene-2-carboxylic acid;N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid;5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid

5-acetylthiophene-2-carboxylic acid;N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid;5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid (PubChem CID 159515494) has the molecular formula C58H54N8O11S4 and a molecular weight of 1167.38 g/mol. Its IUPAC name is 5-acetylthiophene-2-carboxylic acid;N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid;5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-acetylthiophene-2-carboxylic acid;N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid;5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid
PubChem CID159515494
Molecular FormulaC58H54N8O11S4
Molecular Weight1167.38 g/mol
Exact Mass1166.28
IUPAC Name5-acetylthiophene-2-carboxylic acid;N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid;5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCC(=O)c1ccc(C(=O)O)s1.CN(C)/C=C/C(=O)c1ccc(C(=O)O)s1.O=C(NCc1ccccc1)c1ccc(-c2ccnc(Nc3ccc(CCO)cc3)n2)s1.O=C(O)c1ccc(-c2ccnc(Nc3ccc(CCO)cc3)n2)s1
InChIInChI=1S/C24H22N4O2S.C17H15N3O3S.C10H11NO3S.C7H6O3S/c29-15-13-17-6-8-19(9-7-17)27-24-25-14-12-20(28-24)21-10-11-22(31-21)23(30)26-16-18-4-2-1-3-5-18;21-10-8-11-1-3-12(4-2-11)19-17-18-9-7-13(20-17)14-5-6-15(24-14)16(22)23;1-11(2)6-5-7(12)8-3-4-9(15-8)10(13)14;1-4(8)5-2-3-6(11-5)7(9)10/h1-12,14,29H,13,15-16H2,(H,26,30)(H,25,27,28);1-7,9,21H,8,10H2,(H,22,23)(H,18,19,20);3-6H,1-2H3,(H,13,14);2-3H,1H3,(H,9,10)/b;;6-5+;
InChIKeyMBDHUQBZUQZLBI-NNDYSKATSA-N
XLogP10.95
TPSA294.46 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001167.38
LogP ≤ 510.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 5-acetylthiophene-2-carboxylic acid;N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid;5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

[4-[[4-[5-(Hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 168274394
N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 16666604
N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide
CID 16666649
5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
CID 58879914
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide
CID 59468359
[5-[2-[3-(1-Hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 59468409
N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 59468435
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
CID 59468445
N-benzyl-N-ethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 59468461
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(1-phenylethyl)thiophene-2-carboxamide
CID 59468466
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-phenylethyl)thiophene-2-carboxamide
CID 59468467
(5-Ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone
CID 59468470

Frequently Asked Questions

What is the IUPAC name of 5-acetylthiophene-2-carboxylic acid;N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid;5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-acetylthiophene-2-carboxylic acid;N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid;5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid (CID 159515494) is 5-acetylthiophene-2-carboxylic acid;N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid;5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-acetylthiophene-2-carboxylic acid;N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid;5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-acetylthiophene-2-carboxylic acid;N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid;5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid is CC(=O)c1ccc(C(=O)O)s1.CN(C)/C=C/C(=O)c1ccc(C(=O)O)s1.O=C(NCc1ccccc1)c1ccc(-c2ccnc(Nc3ccc(CCO)cc3)n2)s1.O=C(O)c1ccc(-c2ccnc(Nc3ccc(CCO)cc3)n2)s1.
What is the InChIKey of 5-acetylthiophene-2-carboxylic acid;N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid;5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The InChIKey is MBDHUQBZUQZLBI-NNDYSKATSA-N. The full InChI is InChI=1S/C24H22N4O2S.C17H15N3O3S.C10H11NO3S.C7H6O3S/c29-15-13-17-6-8-19(9-7-17)27-24-25-14-12-20(28-24)21-10-11-22(31-21)23(30)26-16-18-4-2-1-3-5-18;21-10-8-11-1-3-12(4-2-11)19-17-18-9-7-13(20-17)14-5-6-15(24-14)16(22)23;1-11(2)6-5-7(12)8-3-4-9(15-8)10(13)14;1-4(8)5-2-3-6(11-5)7(9)10/h1-12,14,29H,13,15-16H2,(H,26,30)(H,25,27,28);1-7,9,21H,8,10H2,(H,22,23)(H,18,19,20);3-6H,1-2H3,(H,13,14);2-3H,1H3,(H,9,10)/b;;6-5+;.
What are the key properties of 5-acetylthiophene-2-carboxylic acid;N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid;5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
5-acetylthiophene-2-carboxylic acid;N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid;5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 1167.38 g/mol, XLogP of 10.95, 20 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetylthiophene-2-carboxylic acid;N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid;5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 159515494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).