[[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate

C28H28N6O6S2 — CID 123773410

IUPAC[[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate
SMILESCC(=O)OCOC(=O)N(Cc1cccc(-c2ccsc2)n1)C1CCC(Nc2nccc(C=C3SC(=O)NC3=O)n2)CC1
InChIInChI=1S/C28H28N6O6S2/c1-17(35)39-16-40-28(38)34(14-21-3-2-4-23(30-21)18-10-12-41-15-18)22-7-5-19(6-8-22)31-26-29-11-9-20(32-26)13-24-25(36)33-27(37)42-24/h2-4,9-13,15,19,22H,5-8,14,16H2,1H3,(H,29,31,32)(H,33,36,37)
InChIKeyMIKQJCYETNTOGE-UHFFFAOYSA-N
MW608.70 g/mol
LogP4.81
Rot. Bonds9

About [[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate

[[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate (PubChem CID 123773410) has the molecular formula C28H28N6O6S2 and a molecular weight of 608.70 g/mol. Its IUPAC name is [[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate.

Molecular Properties

Compound Name[[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate
PubChem CID123773410
Molecular FormulaC28H28N6O6S2
Molecular Weight608.70 g/mol
Exact Mass608.15
IUPAC Name[[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate
SMILESCC(=O)OCOC(=O)N(Cc1cccc(-c2ccsc2)n1)C1CCC(Nc2nccc(C=C3SC(=O)NC3=O)n2)CC1
InChIInChI=1S/C28H28N6O6S2/c1-17(35)39-16-40-28(38)34(14-21-3-2-4-23(30-21)18-10-12-41-15-18)22-7-5-19(6-8-22)31-26-29-11-9-20(32-26)13-24-25(36)33-27(37)42-24/h2-4,9-13,15,19,22H,5-8,14,16H2,1H3,(H,29,31,32)(H,33,36,37)
InChIKeyMIKQJCYETNTOGE-UHFFFAOYSA-N
XLogP4.81
TPSA152.71 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate?
The IUPAC name of [[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate (CID 123773410) is [[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate.
What is the SMILES notation for [[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate?
The canonical SMILES for [[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate is CC(=O)OCOC(=O)N(Cc1cccc(-c2ccsc2)n1)C1CCC(Nc2nccc(C=C3SC(=O)NC3=O)n2)CC1.
What is the InChIKey of [[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate?
The InChIKey is MIKQJCYETNTOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O6S2/c1-17(35)39-16-40-28(38)34(14-21-3-2-4-23(30-21)18-10-12-41-15-18)22-7-5-19(6-8-22)31-26-29-11-9-20(32-26)13-24-25(36)33-27(37)42-24/h2-4,9-13,15,19,22H,5-8,14,16H2,1H3,(H,29,31,32)(H,33,36,37).
What are the key properties of [[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate?
[[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate has a molecular weight of 608.70 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate is sourced from PubChem (CID 123773410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).