[4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate

C29H30N2O6S — CID 98279116

About [4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate

[4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 98279116) has the molecular formula C29H30N2O6S and a molecular weight of 534.63 g/mol. Its IUPAC name is [4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
• PubChem CID: 98279116
• Molecular Formula: C29H30N2O6S
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.18
• IUPAC Name: [4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
• SMILES: COc1cc([C@@H]2NC(=O)c3c(sc4c3CC[C@H](C(C)(C)C)C4)N2)ccc1OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H30N2O6S/c1-29(2,3)17-7-8-18-23(13-17)38-27-24(18)26(32)30-25(31-27)15-5-10-20(21(11-15)34-4)37-28(33)16-6-9-19-22(12-16)36-14-35-19/h5-6,9-12,17,25,31H,7-8,13-14H2,1-4H3,(H,30,32)/t17-,25+/m0/s1
• InChIKey: ZQKAQPASTTYMOG-SSOJOUAXSA-N
• XLogP: 5.71
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate?

The IUPAC name of [4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate (CID 98279116) is [4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate is COc1cc([C@@H]2NC(=O)c3c(sc4c3CC[C@H](C(C)(C)C)C4)N2)ccc1OC(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate?

The InChIKey is ZQKAQPASTTYMOG-SSOJOUAXSA-N. The full InChI is InChI=1S/C29H30N2O6S/c1-29(2,3)17-7-8-18-23(13-17)38-27-24(18)26(32)30-25(31-27)15-5-10-20(21(11-15)34-4)37-28(33)16-6-9-19-22(12-16)36-14-35-19/h5-6,9-12,17,25,31H,7-8,13-14H2,1-4H3,(H,30,32)/t17-,25+/m0/s1.

What are the key properties of [4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate?

[4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 534.63 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 98279116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).