methyl (6S)-6-tert-butyl-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H23N3O4S2 — CID 135938412

About methyl (6S)-6-tert-butyl-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6S)-6-tert-butyl-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 135938412) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is methyl (6S)-6-tert-butyl-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (6S)-6-tert-butyl-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 135938412
• Molecular Formula: C19H23N3O4S2
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.11
• IUPAC Name: methyl (6S)-6-tert-butyl-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(N=Cc2c(O)[nH]c(=S)[nH]c2=O)sc2c1CC[C@H](C(C)(C)C)C2
• InChI: InChI=1S/C19H23N3O4S2/c1-19(2,3)9-5-6-10-12(7-9)28-16(13(10)17(25)26-4)20-8-11-14(23)21-18(27)22-15(11)24/h8-9H,5-7H2,1-4H3,(H3,21,22,23,24,27)/t9-/m0/s1
• InChIKey: PUSXIAMWGPOGEQ-VIFPVBQESA-N
• XLogP: 3.89
• TPSA: 107.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-tert-butyl-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl (6S)-6-tert-butyl-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 135938412) is methyl (6S)-6-tert-butyl-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl (6S)-6-tert-butyl-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl (6S)-6-tert-butyl-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(N=Cc2c(O)[nH]c(=S)[nH]c2=O)sc2c1CC[C@H](C(C)(C)C)C2.

What is the InChIKey of methyl (6S)-6-tert-butyl-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is PUSXIAMWGPOGEQ-VIFPVBQESA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-19(2,3)9-5-6-10-12(7-9)28-16(13(10)17(25)26-4)20-8-11-14(23)21-18(27)22-15(11)24/h8-9H,5-7H2,1-4H3,(H3,21,22,23,24,27)/t9-/m0/s1.

What are the key properties of methyl (6S)-6-tert-butyl-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl (6S)-6-tert-butyl-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 3.89, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S)-6-tert-butyl-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 135938412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).