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

C19H29F3N4O5S — CID 166516979

IUPACethyl 4-[(dimethylamino)methyl]-3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CCOC(C)C(F)(F)F)c1c(CN(C)C)c[nH]c1C(=O)OCC
InChIInChI=1S/C19H29F3N4O5S/c1-6-29-16(27)14-15(13(10-23-14)11-25(4)5)26(17(32)24-18(28)30-7-2)8-9-31-12(3)19(20,21)22/h10,12,23H,6-9,11H2,1-5H3,(H,24,28,32)
InChIKeyYFTGBEIUQCHBBZ-UHFFFAOYSA-N
MW482.53 g/mol
LogP3.06
Rot. Bonds10

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

ethyl 4-[(dimethylamino)methyl]-3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-1H-pyrrole-2-carboxylate (PubChem CID 166516979) has the molecular formula C19H29F3N4O5S and a molecular weight of 482.53 g/mol. Its IUPAC name is ethyl 4-[(dimethylamino)methyl]-3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(dimethylamino)methyl]-3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-1H-pyrrole-2-carboxylate
PubChem CID166516979
Molecular FormulaC19H29F3N4O5S
Molecular Weight482.53 g/mol
Exact Mass482.18
IUPAC Nameethyl 4-[(dimethylamino)methyl]-3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CCOC(C)C(F)(F)F)c1c(CN(C)C)c[nH]c1C(=O)OCC
InChIInChI=1S/C19H29F3N4O5S/c1-6-29-16(27)14-15(13(10-23-14)11-25(4)5)26(17(32)24-18(28)30-7-2)8-9-31-12(3)19(20,21)22/h10,12,23H,6-9,11H2,1-5H3,(H,24,28,32)
InChIKeyYFTGBEIUQCHBBZ-UHFFFAOYSA-N
XLogP3.06
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.06
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 4-[(dimethylamino)methyl]-3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(dimethylamino)methyl]-3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-1H-pyrrole-2-carboxylate (CID 166516979) is ethyl 4-[(dimethylamino)methyl]-3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(dimethylamino)methyl]-3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(dimethylamino)methyl]-3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(CCOC(C)C(F)(F)F)c1c(CN(C)C)c[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 4-[(dimethylamino)methyl]-3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-1H-pyrrole-2-carboxylate?
The InChIKey is YFTGBEIUQCHBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O5S/c1-6-29-16(27)14-15(13(10-23-14)11-25(4)5)26(17(32)24-18(28)30-7-2)8-9-31-12(3)19(20,21)22/h10,12,23H,6-9,11H2,1-5H3,(H,24,28,32).
What are the key properties of ethyl 4-[(dimethylamino)methyl]-3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-1H-pyrrole-2-carboxylate?
ethyl 4-[(dimethylamino)methyl]-3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-1H-pyrrole-2-carboxylate has a molecular weight of 482.53 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(dimethylamino)methyl]-3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166516979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).