ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate

C17H24F3N3O6S — CID 175343175

IUPACethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CCOC(CF)C(F)F)c1c(OC)c[nH]c1C(=O)OCC
InChIInChI=1S/C17H24F3N3O6S/c1-4-27-15(24)12-13(11(26-3)9-21-12)23(16(30)22-17(25)28-5-2)6-7-29-10(8-18)14(19)20/h9-10,14,21H,4-8H2,1-3H3,(H,22,25,30)
InChIKeyWPTCJSCXPWOXFV-UHFFFAOYSA-N
MW455.46 g/mol
LogP2.66
Rot. Bonds11

About ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate

ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate (PubChem CID 175343175) has the molecular formula C17H24F3N3O6S and a molecular weight of 455.46 g/mol. Its IUPAC name is ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate
PubChem CID175343175
Molecular FormulaC17H24F3N3O6S
Molecular Weight455.46 g/mol
Exact Mass455.13
IUPAC Nameethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CCOC(CF)C(F)F)c1c(OC)c[nH]c1C(=O)OCC
InChIInChI=1S/C17H24F3N3O6S/c1-4-27-15(24)12-13(11(26-3)9-21-12)23(16(30)22-17(25)28-5-2)6-7-29-10(8-18)14(19)20/h9-10,14,21H,4-8H2,1-3H3,(H,22,25,30)
InChIKeyWPTCJSCXPWOXFV-UHFFFAOYSA-N
XLogP2.66
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate (CID 175343175) is ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(CCOC(CF)C(F)F)c1c(OC)c[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate?
The InChIKey is WPTCJSCXPWOXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O6S/c1-4-27-15(24)12-13(11(26-3)9-21-12)23(16(30)22-17(25)28-5-2)6-7-29-10(8-18)14(19)20/h9-10,14,21H,4-8H2,1-3H3,(H,22,25,30).
What are the key properties of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate?
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate has a molecular weight of 455.46 g/mol, XLogP of 2.66, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 175343175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).