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

C29H29N5O6S2 — CID 157256215

IUPAC[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate
SMILESCC(=O)OCOC(=O)N(Cc1cccc(-c2ccsc2)n1)C1CCC(Cc2nccc(/C=C3\SC(=O)NC3=O)n2)CC1
InChIInChI=1S/C29H29N5O6S2/c1-18(35)39-17-40-29(38)34(15-22-3-2-4-24(31-22)20-10-12-41-16-20)23-7-5-19(6-8-23)13-26-30-11-9-21(32-26)14-25-27(36)33-28(37)42-25/h2-4,9-12,14,16,19,23H,5-8,13,15,17H2,1H3,(H,33,36,37)/b25-14-
InChIKeyCNMFPWCAMRJPKQ-QFEZKATASA-N
MW607.71 g/mol
LogP5.18
Rot. Bonds9

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

[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate (PubChem CID 157256215) has the molecular formula C29H29N5O6S2 and a molecular weight of 607.71 g/mol. Its IUPAC name is [[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate.

Molecular Properties

Compound Name[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate
PubChem CID157256215
Molecular FormulaC29H29N5O6S2
Molecular Weight607.71 g/mol
Exact Mass607.16
IUPAC Name[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate
SMILESCC(=O)OCOC(=O)N(Cc1cccc(-c2ccsc2)n1)C1CCC(Cc2nccc(/C=C3\SC(=O)NC3=O)n2)CC1
InChIInChI=1S/C29H29N5O6S2/c1-18(35)39-17-40-29(38)34(15-22-3-2-4-24(31-22)20-10-12-41-16-20)23-7-5-19(6-8-23)13-26-30-11-9-21(32-26)14-25-27(36)33-28(37)42-25/h2-4,9-12,14,16,19,23H,5-8,13,15,17H2,1H3,(H,33,36,37)/b25-14-
InChIKeyCNMFPWCAMRJPKQ-QFEZKATASA-N
XLogP5.18
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate?
The IUPAC name of [[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate (CID 157256215) is [[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate.
What is the SMILES notation for [[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate?
The canonical SMILES for [[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate is CC(=O)OCOC(=O)N(Cc1cccc(-c2ccsc2)n1)C1CCC(Cc2nccc(/C=C3\SC(=O)NC3=O)n2)CC1.
What is the InChIKey of [[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate?
The InChIKey is CNMFPWCAMRJPKQ-QFEZKATASA-N. The full InChI is InChI=1S/C29H29N5O6S2/c1-18(35)39-17-40-29(38)34(15-22-3-2-4-24(31-22)20-10-12-41-16-20)23-7-5-19(6-8-23)13-26-30-11-9-21(32-26)14-25-27(36)33-28(37)42-25/h2-4,9-12,14,16,19,23H,5-8,13,15,17H2,1H3,(H,33,36,37)/b25-14-.
What are the key properties of [[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate?
[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate has a molecular weight of 607.71 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate is sourced from PubChem (CID 157256215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).