(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C29H29ClN4O2S2 — CID 126281318

About (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126281318) has the molecular formula C29H29ClN4O2S2 and a molecular weight of 565.16 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126281318
• Molecular Formula: C29H29ClN4O2S2
• Molecular Weight: 565.16 g/mol
• Exact Mass: 564.14
• IUPAC Name: (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccnc(Sc2ccc(C=Nc3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CC[C@@H](C(C)(C)C)C4)o2)n1
• InChI: InChI=1S/C29H29ClN4O2S2/c1-17-13-14-31-28(33-17)38-24-12-10-21(36-24)16-32-27-25(26(35)34-20-8-6-19(30)7-9-20)22-11-5-18(29(2,3)4)15-23(22)37-27/h6-10,12-14,16,18H,5,11,15H2,1-4H3,(H,34,35)/t18-/m1/s1
• InChIKey: SDEAYJUEEDMVLD-GOSISDBHSA-N
• XLogP: 8.40
• TPSA: 80.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.16
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126281318) is (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccnc(Sc2ccc(C=Nc3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CC[C@@H](C(C)(C)C)C4)o2)n1.

What is the InChIKey of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is SDEAYJUEEDMVLD-GOSISDBHSA-N. The full InChI is InChI=1S/C29H29ClN4O2S2/c1-17-13-14-31-28(33-17)38-24-12-10-21(36-24)16-32-27-25(26(35)34-20-8-6-19(30)7-9-20)22-11-5-18(29(2,3)4)15-23(22)37-27/h6-10,12-14,16,18H,5,11,15H2,1-4H3,(H,34,35)/t18-/m1/s1.

What are the key properties of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 565.16 g/mol, XLogP of 8.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126281318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).