ethyl 2-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-5-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxylate

C26H30N2O5S2 — CID 59331315

IUPACethyl 2-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-5-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2nccs2)[nH]c1C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C26H30N2O5S2/c1-2-33-26(29)22-16-23(25-27-11-14-34-25)28-24(22)21(15-17-9-12-32-13-10-17)18-3-5-19(6-4-18)35(30,31)20-7-8-20/h3-6,11,14,16-17,20-21,28H,2,7-10,12-13,15H2,1H3
InChIKeyURZYCBMFCXZWBV-UHFFFAOYSA-N
MW514.67 g/mol
LogP5.20
Rot. Bonds9

About ethyl 2-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-5-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxylate

ethyl 2-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-5-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxylate (PubChem CID 59331315) has the molecular formula C26H30N2O5S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is ethyl 2-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-5-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-5-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxylate
PubChem CID59331315
Molecular FormulaC26H30N2O5S2
Molecular Weight514.67 g/mol
Exact Mass514.16
IUPAC Nameethyl 2-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-5-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2nccs2)[nH]c1C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C26H30N2O5S2/c1-2-33-26(29)22-16-23(25-27-11-14-34-25)28-24(22)21(15-17-9-12-32-13-10-17)18-3-5-19(6-4-18)35(30,31)20-7-8-20/h3-6,11,14,16-17,20-21,28H,2,7-10,12-13,15H2,1H3
InChIKeyURZYCBMFCXZWBV-UHFFFAOYSA-N
XLogP5.20
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-5-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-5-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxylate (CID 59331315) is ethyl 2-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-5-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-5-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-5-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2nccs2)[nH]c1C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of ethyl 2-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-5-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxylate?
The InChIKey is URZYCBMFCXZWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S2/c1-2-33-26(29)22-16-23(25-27-11-14-34-25)28-24(22)21(15-17-9-12-32-13-10-17)18-3-5-19(6-4-18)35(30,31)20-7-8-20/h3-6,11,14,16-17,20-21,28H,2,7-10,12-13,15H2,1H3.
What are the key properties of ethyl 2-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-5-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxylate?
ethyl 2-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-5-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxylate has a molecular weight of 514.67 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-5-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 59331315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).