[2-ethoxy-4-[(2R,7R)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate

C28H32N2O4S2 — CID 40873492

IUPAC[2-ethoxy-4-[(2R,7R)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate
SMILESCCOc1cc([C@@H]2NC(=O)c3c(sc4c3CC[C@@H](C(C)(C)CC)C4)N2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C28H32N2O4S2/c1-5-28(3,4)17-10-11-18-22(15-17)36-26-23(18)25(31)29-24(30-26)16-9-12-19(20(14-16)33-6-2)34-27(32)21-8-7-13-35-21/h7-9,12-14,17,24,30H,5-6,10-11,15H2,1-4H3,(H,29,31)/t17-,24-/m1/s1
InChIKeyNXJPNYYLNOTJHK-MZNJEOGPSA-N
MW524.71 g/mol
LogP6.82
Rot. Bonds7

About [2-ethoxy-4-[(2R,7R)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate

[2-ethoxy-4-[(2R,7R)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate (PubChem CID 40873492) has the molecular formula C28H32N2O4S2 and a molecular weight of 524.71 g/mol. Its IUPAC name is [2-ethoxy-4-[(2R,7R)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-ethoxy-4-[(2R,7R)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate
PubChem CID40873492
Molecular FormulaC28H32N2O4S2
Molecular Weight524.71 g/mol
Exact Mass524.18
IUPAC Name[2-ethoxy-4-[(2R,7R)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate
SMILESCCOc1cc([C@@H]2NC(=O)c3c(sc4c3CC[C@@H](C(C)(C)CC)C4)N2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C28H32N2O4S2/c1-5-28(3,4)17-10-11-18-22(15-17)36-26-23(18)25(31)29-24(30-26)16-9-12-19(20(14-16)33-6-2)34-27(32)21-8-7-13-35-21/h7-9,12-14,17,24,30H,5-6,10-11,15H2,1-4H3,(H,29,31)/t17-,24-/m1/s1
InChIKeyNXJPNYYLNOTJHK-MZNJEOGPSA-N
XLogP6.82
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-ethoxy-4-[(2R,7R)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(2R,7R)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-ethoxy-4-[(2R,7R)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate (CID 40873492) is [2-ethoxy-4-[(2R,7R)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-ethoxy-4-[(2R,7R)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-ethoxy-4-[(2R,7R)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate is CCOc1cc([C@@H]2NC(=O)c3c(sc4c3CC[C@@H](C(C)(C)CC)C4)N2)ccc1OC(=O)c1cccs1.
What is the InChIKey of [2-ethoxy-4-[(2R,7R)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate?
The InChIKey is NXJPNYYLNOTJHK-MZNJEOGPSA-N. The full InChI is InChI=1S/C28H32N2O4S2/c1-5-28(3,4)17-10-11-18-22(15-17)36-26-23(18)25(31)29-24(30-26)16-9-12-19(20(14-16)33-6-2)34-27(32)21-8-7-13-35-21/h7-9,12-14,17,24,30H,5-6,10-11,15H2,1-4H3,(H,29,31)/t17-,24-/m1/s1.
What are the key properties of [2-ethoxy-4-[(2R,7R)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate?
[2-ethoxy-4-[(2R,7R)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate has a molecular weight of 524.71 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(2R,7R)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 40873492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).