2-(5-acetylthiophen-2-yl)-5-[[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid

C27H26N6O5S2 — CID 130363954

IUPAC2-(5-acetylthiophen-2-yl)-5-[[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid
SMILESCC(=O)c1ccc(-c2ncc(CNCC3CCN(c4nccc(/C=C5/SC(=O)NC5=O)n4)CC3)cc2C(=O)O)s1
InChIInChI=1S/C27H26N6O5S2/c1-15(34)20-2-3-21(39-20)23-19(25(36)37)10-17(14-30-23)13-28-12-16-5-8-33(9-6-16)26-29-7-4-18(31-26)11-22-24(35)32-27(38)40-22/h2-4,7,10-11,14,16,28H,5-6,8-9,12-13H2,1H3,(H,36,37)(H,32,35,38)/b22-11+
InChIKeyYTAHBMYTLBVLRB-SSDVNMTOSA-N
MW578.68 g/mol
LogP3.83
Rot. Bonds9

About 2-(5-acetylthiophen-2-yl)-5-[[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid

2-(5-acetylthiophen-2-yl)-5-[[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid (PubChem CID 130363954) has the molecular formula C27H26N6O5S2 and a molecular weight of 578.68 g/mol. Its IUPAC name is 2-(5-acetylthiophen-2-yl)-5-[[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(5-acetylthiophen-2-yl)-5-[[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid
PubChem CID130363954
Molecular FormulaC27H26N6O5S2
Molecular Weight578.68 g/mol
Exact Mass578.14
IUPAC Name2-(5-acetylthiophen-2-yl)-5-[[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid
SMILESCC(=O)c1ccc(-c2ncc(CNCC3CCN(c4nccc(/C=C5/SC(=O)NC5=O)n4)CC3)cc2C(=O)O)s1
InChIInChI=1S/C27H26N6O5S2/c1-15(34)20-2-3-21(39-20)23-19(25(36)37)10-17(14-30-23)13-28-12-16-5-8-33(9-6-16)26-29-7-4-18(31-26)11-22-24(35)32-27(38)40-22/h2-4,7,10-11,14,16,28H,5-6,8-9,12-13H2,1H3,(H,36,37)(H,32,35,38)/b22-11+
InChIKeyYTAHBMYTLBVLRB-SSDVNMTOSA-N
XLogP3.83
TPSA154.48 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-acetylthiophen-2-yl)-5-[[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-(5-acetylthiophen-2-yl)-5-[[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid (CID 130363954) is 2-(5-acetylthiophen-2-yl)-5-[[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(5-acetylthiophen-2-yl)-5-[[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(5-acetylthiophen-2-yl)-5-[[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid is CC(=O)c1ccc(-c2ncc(CNCC3CCN(c4nccc(/C=C5/SC(=O)NC5=O)n4)CC3)cc2C(=O)O)s1.
What is the InChIKey of 2-(5-acetylthiophen-2-yl)-5-[[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid?
The InChIKey is YTAHBMYTLBVLRB-SSDVNMTOSA-N. The full InChI is InChI=1S/C27H26N6O5S2/c1-15(34)20-2-3-21(39-20)23-19(25(36)37)10-17(14-30-23)13-28-12-16-5-8-33(9-6-16)26-29-7-4-18(31-26)11-22-24(35)32-27(38)40-22/h2-4,7,10-11,14,16,28H,5-6,8-9,12-13H2,1H3,(H,36,37)(H,32,35,38)/b22-11+.
What are the key properties of 2-(5-acetylthiophen-2-yl)-5-[[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid?
2-(5-acetylthiophen-2-yl)-5-[[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid has a molecular weight of 578.68 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetylthiophen-2-yl)-5-[[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 130363954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).