3-(cyclohexylmethyl)-1-(oxan-2-yloxy)-1-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]urea;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide

C48H53N3O6S2 — CID 174445276

About 3-(cyclohexylmethyl)-1-(oxan-2-yloxy)-1-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]urea;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide

3-(cyclohexylmethyl)-1-(oxan-2-yloxy)-1-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]urea;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide (PubChem CID 174445276) has the molecular formula C48H53N3O6S2 and a molecular weight of 832.10 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-1-(oxan-2-yloxy)-1-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]urea;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide.

Molecular Properties

• Compound Name: 3-(cyclohexylmethyl)-1-(oxan-2-yloxy)-1-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]urea;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide
• PubChem CID: 174445276
• Molecular Formula: C48H53N3O6S2
• Molecular Weight: 832.10 g/mol
• Exact Mass: 831.34
• IUPAC Name: 3-(cyclohexylmethyl)-1-(oxan-2-yloxy)-1-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]urea;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide
• SMILES: NC(=O)CC1C=CC=CS1(=O)=O.O=C(NCC1CCCCC1)N(OC1CCCCO1)c1cccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)c1
• InChI: InChI=1S/C41H44N2O3S.C7H9NO3S/c44-41(42-27-28-9-2-1-3-10-28)43(46-40-15-6-7-24-45-40)33-13-8-12-31(26-33)38-22-23-39(47-38)32-18-19-35-30(25-32)17-21-36-34-14-5-4-11-29(34)16-20-37(35)36;8-7(9)5-6-3-1-2-4-12(6,10)11/h4-5,8,11-14,17,21-23,25-26,28,40H,1-3,6-7,9-10,15-16,18-20,24,27H2,(H,42,44);1-4,6H,5H2,(H2,8,9)
• InChIKey: NAHFQGSWIFVKDA-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 128.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.10
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-1-(oxan-2-yloxy)-1-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]urea;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide?

The IUPAC name of 3-(cyclohexylmethyl)-1-(oxan-2-yloxy)-1-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]urea;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide (CID 174445276) is 3-(cyclohexylmethyl)-1-(oxan-2-yloxy)-1-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]urea;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide.

What is the SMILES notation for 3-(cyclohexylmethyl)-1-(oxan-2-yloxy)-1-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]urea;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide?

The canonical SMILES for 3-(cyclohexylmethyl)-1-(oxan-2-yloxy)-1-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]urea;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide is NC(=O)CC1C=CC=CS1(=O)=O.O=C(NCC1CCCCC1)N(OC1CCCCO1)c1cccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)c1.

What is the InChIKey of 3-(cyclohexylmethyl)-1-(oxan-2-yloxy)-1-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]urea;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide?

The InChIKey is NAHFQGSWIFVKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N2O3S.C7H9NO3S/c44-41(42-27-28-9-2-1-3-10-28)43(46-40-15-6-7-24-45-40)33-13-8-12-31(26-33)38-22-23-39(47-38)32-18-19-35-30(25-32)17-21-36-34-14-5-4-11-29(34)16-20-37(35)36;8-7(9)5-6-3-1-2-4-12(6,10)11/h4-5,8,11-14,17,21-23,25-26,28,40H,1-3,6-7,9-10,15-16,18-20,24,27H2,(H,42,44);1-4,6H,5H2,(H2,8,9).

What are the key properties of 3-(cyclohexylmethyl)-1-(oxan-2-yloxy)-1-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]urea;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide?

3-(cyclohexylmethyl)-1-(oxan-2-yloxy)-1-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]urea;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide has a molecular weight of 832.10 g/mol, XLogP of 9.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclohexylmethyl)-1-(oxan-2-yloxy)-1-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]urea;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide is sourced from PubChem (CID 174445276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).