N-[(5-chlorothiophen-2-yl)methyl]-3-[2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide

C20H23ClN2O3S — CID 45247422

IUPACN-[(5-chlorothiophen-2-yl)methyl]-3-[2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
SMILESCOc1ccc(CC2(CCC(=O)NCc3ccc(Cl)s3)CCC(=O)N2)cc1
InChIInChI=1S/C20H23ClN2O3S/c1-26-15-4-2-14(3-5-15)12-20(11-9-19(25)23-20)10-8-18(24)22-13-16-6-7-17(21)27-16/h2-7H,8-13H2,1H3,(H,22,24)(H,23,25)
InChIKeyMLCYWLLUNUVQPY-UHFFFAOYSA-N
MW406.94 g/mol
LogP3.70
Rot. Bonds8

About N-[(5-chlorothiophen-2-yl)methyl]-3-[2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide

N-[(5-chlorothiophen-2-yl)methyl]-3-[2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (PubChem CID 45247422) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-3-[2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-3-[2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
PubChem CID45247422
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-3-[2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
SMILESCOc1ccc(CC2(CCC(=O)NCc3ccc(Cl)s3)CCC(=O)N2)cc1
InChIInChI=1S/C20H23ClN2O3S/c1-26-15-4-2-14(3-5-15)12-20(11-9-19(25)23-20)10-8-18(24)22-13-16-6-7-17(21)27-16/h2-7H,8-13H2,1H3,(H,22,24)(H,23,25)
InChIKeyMLCYWLLUNUVQPY-UHFFFAOYSA-N
XLogP3.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-[2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-[2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (CID 45247422) is N-[(5-chlorothiophen-2-yl)methyl]-3-[2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-3-[2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-3-[2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is COc1ccc(CC2(CCC(=O)NCc3ccc(Cl)s3)CCC(=O)N2)cc1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-3-[2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The InChIKey is MLCYWLLUNUVQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-26-15-4-2-14(3-5-15)12-20(11-9-19(25)23-20)10-8-18(24)22-13-16-6-7-17(21)27-16/h2-7H,8-13H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-3-[2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
N-[(5-chlorothiophen-2-yl)methyl]-3-[2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide has a molecular weight of 406.94 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-3-[2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is sourced from PubChem (CID 45247422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).