ethyl N-(oxan-2-yloxy)-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]carbamate

C36H35NO4S — CID 175238494

About ethyl N-(oxan-2-yloxy)-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]carbamate

ethyl N-(oxan-2-yloxy)-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]carbamate (PubChem CID 175238494) has the molecular formula C36H35NO4S and a molecular weight of 577.75 g/mol. Its IUPAC name is ethyl N-(oxan-2-yloxy)-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-(oxan-2-yloxy)-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]carbamate
• PubChem CID: 175238494
• Molecular Formula: C36H35NO4S
• Molecular Weight: 577.75 g/mol
• Exact Mass: 577.23
• IUPAC Name: ethyl N-(oxan-2-yloxy)-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]carbamate
• SMILES: CCOC(=O)N(OC1CCCCO1)c1cccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)c1
• InChI: InChI=1S/C36H35NO4S/c1-2-39-36(38)37(41-35-12-5-6-21-40-35)28-10-7-9-26(23-28)33-19-20-34(42-33)27-15-16-30-25(22-27)14-18-31-29-11-4-3-8-24(29)13-17-32(30)31/h3-4,7-11,14,18-20,22-23,35H,2,5-6,12-13,15-17,21H2,1H3
• InChIKey: GFQNUVHFEYKGON-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.75
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-(oxan-2-yloxy)-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]carbamate?

The IUPAC name of ethyl N-(oxan-2-yloxy)-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]carbamate (CID 175238494) is ethyl N-(oxan-2-yloxy)-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]carbamate.

What is the SMILES notation for ethyl N-(oxan-2-yloxy)-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]carbamate?

The canonical SMILES for ethyl N-(oxan-2-yloxy)-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]carbamate is CCOC(=O)N(OC1CCCCO1)c1cccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)c1.

What is the InChIKey of ethyl N-(oxan-2-yloxy)-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]carbamate?

The InChIKey is GFQNUVHFEYKGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35NO4S/c1-2-39-36(38)37(41-35-12-5-6-21-40-35)28-10-7-9-26(23-28)33-19-20-34(42-33)27-15-16-30-25(22-27)14-18-31-29-11-4-3-8-24(29)13-17-32(30)31/h3-4,7-11,14,18-20,22-23,35H,2,5-6,12-13,15-17,21H2,1H3.

What are the key properties of ethyl N-(oxan-2-yloxy)-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]carbamate?

ethyl N-(oxan-2-yloxy)-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]carbamate has a molecular weight of 577.75 g/mol, XLogP of 9.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-(oxan-2-yloxy)-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]carbamate is sourced from PubChem (CID 175238494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).