[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C19H17FN2O3S — CID 8886775

IUPAC[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C19H17FN2O3S/c1-22-10-2-4-15(22)19(24)25-12-17(23)21-18(16-5-3-11-26-16)13-6-8-14(20)9-7-13/h2-11,18H,12H2,1H3,(H,21,23)/t18-/m0/s1
InChIKeyYLRHYDWJNBBUCM-SFHVURJKSA-N
MW372.42 g/mol
LogP3.29
Rot. Bonds6

About [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 8886775) has the molecular formula C19H17FN2O3S and a molecular weight of 372.42 g/mol. Its IUPAC name is [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID8886775
Molecular FormulaC19H17FN2O3S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC Name[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C19H17FN2O3S/c1-22-10-2-4-15(22)19(24)25-12-17(23)21-18(16-5-3-11-26-16)13-6-8-14(20)9-7-13/h2-11,18H,12H2,1H3,(H,21,23)/t18-/m0/s1
InChIKeyYLRHYDWJNBBUCM-SFHVURJKSA-N
XLogP3.29
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 8886775) is [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1.
What is the InChIKey of [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is YLRHYDWJNBBUCM-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17FN2O3S/c1-22-10-2-4-15(22)19(24)25-12-17(23)21-18(16-5-3-11-26-16)13-6-8-14(20)9-7-13/h2-11,18H,12H2,1H3,(H,21,23)/t18-/m0/s1.
What are the key properties of [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 8886775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).