N-[[2-[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]phenyl]methyl]propanamide

C18H21NO3S — CID 134833007

IUPACN-[[2-[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccccc1-c1ccc(C2(C)OCCO2)s1
InChIInChI=1S/C18H21NO3S/c1-3-17(20)19-12-13-6-4-5-7-14(13)15-8-9-16(23-15)18(2)21-10-11-22-18/h4-9H,3,10-12H2,1-2H3,(H,19,20)
InChIKeyVCZGMEWJXKBGHM-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.66
Rot. Bonds5

About N-[[2-[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]phenyl]methyl]propanamide

N-[[2-[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]phenyl]methyl]propanamide (PubChem CID 134833007) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[[2-[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[2-[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]phenyl]methyl]propanamide
PubChem CID134833007
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-[[2-[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccccc1-c1ccc(C2(C)OCCO2)s1
InChIInChI=1S/C18H21NO3S/c1-3-17(20)19-12-13-6-4-5-7-14(13)15-8-9-16(23-15)18(2)21-10-11-22-18/h4-9H,3,10-12H2,1-2H3,(H,19,20)
InChIKeyVCZGMEWJXKBGHM-UHFFFAOYSA-N
XLogP3.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]phenyl]methyl]propanamide?
The IUPAC name of N-[[2-[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]phenyl]methyl]propanamide (CID 134833007) is N-[[2-[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]phenyl]methyl]propanamide.
What is the SMILES notation for N-[[2-[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]phenyl]methyl]propanamide?
The canonical SMILES for N-[[2-[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]phenyl]methyl]propanamide is CCC(=O)NCc1ccccc1-c1ccc(C2(C)OCCO2)s1.
What is the InChIKey of N-[[2-[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]phenyl]methyl]propanamide?
The InChIKey is VCZGMEWJXKBGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-3-17(20)19-12-13-6-4-5-7-14(13)15-8-9-16(23-15)18(2)21-10-11-22-18/h4-9H,3,10-12H2,1-2H3,(H,19,20).
What are the key properties of N-[[2-[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]phenyl]methyl]propanamide?
N-[[2-[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]phenyl]methyl]propanamide has a molecular weight of 331.44 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 134833007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).