2-[5-(4-carbamoylphenyl)-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C27H35NO4S — CID 86578885

IUPAC2-[5-(4-carbamoylphenyl)-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1sc(-c2ccc(C(N)=O)cc2)c(C2=CCC(C(C)C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H35NO4S/c1-15(2)17-7-9-18(10-8-17)22-21(23(26(30)31)32-27(4,5)6)16(3)33-24(22)19-11-13-20(14-12-19)25(28)29/h9,11-15,17,23H,7-8,10H2,1-6H3,(H2,28,29)(H,30,31)
InChIKeyGLHUAMSTLZKNJB-UHFFFAOYSA-N
MW469.65 g/mol
LogP6.60
Rot. Bonds7

About 2-[5-(4-carbamoylphenyl)-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-(4-carbamoylphenyl)-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86578885) has the molecular formula C27H35NO4S and a molecular weight of 469.65 g/mol. Its IUPAC name is 2-[5-(4-carbamoylphenyl)-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-(4-carbamoylphenyl)-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86578885
Molecular FormulaC27H35NO4S
Molecular Weight469.65 g/mol
Exact Mass469.23
IUPAC Name2-[5-(4-carbamoylphenyl)-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1sc(-c2ccc(C(N)=O)cc2)c(C2=CCC(C(C)C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H35NO4S/c1-15(2)17-7-9-18(10-8-17)22-21(23(26(30)31)32-27(4,5)6)16(3)33-24(22)19-11-13-20(14-12-19)25(28)29/h9,11-15,17,23H,7-8,10H2,1-6H3,(H2,28,29)(H,30,31)
InChIKeyGLHUAMSTLZKNJB-UHFFFAOYSA-N
XLogP6.60
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-carbamoylphenyl)-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-(4-carbamoylphenyl)-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86578885) is 2-[5-(4-carbamoylphenyl)-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-(4-carbamoylphenyl)-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-(4-carbamoylphenyl)-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1sc(-c2ccc(C(N)=O)cc2)c(C2=CCC(C(C)C)CC2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[5-(4-carbamoylphenyl)-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is GLHUAMSTLZKNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO4S/c1-15(2)17-7-9-18(10-8-17)22-21(23(26(30)31)32-27(4,5)6)16(3)33-24(22)19-11-13-20(14-12-19)25(28)29/h9,11-15,17,23H,7-8,10H2,1-6H3,(H2,28,29)(H,30,31).
What are the key properties of 2-[5-(4-carbamoylphenyl)-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-(4-carbamoylphenyl)-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 469.65 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-carbamoylphenyl)-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86578885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).