(2S)-1-[3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

C19H21ClN2O2S — CID 42618102

IUPAC(2S)-1-[3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccs1)[C@@H]1CCCN1C(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O2S/c20-15-8-5-14(6-9-15)7-10-18(23)22-11-1-4-17(22)19(24)21-13-16-3-2-12-25-16/h2-3,5-6,8-9,12,17H,1,4,7,10-11,13H2,(H,21,24)/t17-/m0/s1
InChIKeyMXZLFWSZVDVKTJ-KRWDZBQOSA-N
MW376.91 g/mol
LogP3.64
Rot. Bonds6

About (2S)-1-[3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

(2S)-1-[3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 42618102) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is (2S)-1-[3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID42618102
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC Name(2S)-1-[3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccs1)[C@@H]1CCCN1C(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O2S/c20-15-8-5-14(6-9-15)7-10-18(23)22-11-1-4-17(22)19(24)21-13-16-3-2-12-25-16/h2-3,5-6,8-9,12,17H,1,4,7,10-11,13H2,(H,21,24)/t17-/m0/s1
InChIKeyMXZLFWSZVDVKTJ-KRWDZBQOSA-N
XLogP3.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (CID 42618102) is (2S)-1-[3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is O=C(NCc1cccs1)[C@@H]1CCCN1C(=O)CCc1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-[3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is MXZLFWSZVDVKTJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c20-15-8-5-14(6-9-15)7-10-18(23)22-11-1-4-17(22)19(24)21-13-16-3-2-12-25-16/h2-3,5-6,8-9,12,17H,1,4,7,10-11,13H2,(H,21,24)/t17-/m0/s1.
What are the key properties of (2S)-1-[3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
(2S)-1-[3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 376.91 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42618102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).