propan-2-yl 2-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H32ClNO5S — CID 19447021

About propan-2-yl 2-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19447021) has the molecular formula C28H32ClNO5S and a molecular weight of 530.09 g/mol. Its IUPAC name is propan-2-yl 2-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19447021
• Molecular Formula: C28H32ClNO5S
• Molecular Weight: 530.09 g/mol
• Exact Mass: 529.17
• IUPAC Name: propan-2-yl 2-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: Cc1cc(OCc2ccc(C(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCC4)o2)c(C(C)C)cc1Cl
• InChI: InChI=1S/C28H32ClNO5S/c1-15(2)20-13-21(29)17(5)12-23(20)33-14-18-10-11-22(35-18)26(31)30-27-25(28(32)34-16(3)4)19-8-6-7-9-24(19)36-27/h10-13,15-16H,6-9,14H2,1-5H3,(H,30,31)
• InChIKey: IPEYFEZQNUSOGU-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.09
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of propan-2-yl 2-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19447021) is propan-2-yl 2-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl 2-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for propan-2-yl 2-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is Cc1cc(OCc2ccc(C(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCC4)o2)c(C(C)C)cc1Cl.

What is the InChIKey of propan-2-yl 2-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is IPEYFEZQNUSOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClNO5S/c1-15(2)20-13-21(29)17(5)12-23(20)33-14-18-10-11-22(35-18)26(31)30-27-25(28(32)34-16(3)4)19-8-6-7-9-24(19)36-27/h10-13,15-16H,6-9,14H2,1-5H3,(H,30,31).

What are the key properties of propan-2-yl 2-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

propan-2-yl 2-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 530.09 g/mol, XLogP of 7.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19447021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).