N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide

C19H20ClNO3S — CID 45174488

IUPACN-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide
SMILESCCCC(=O)NCC1Cc2cc(-c3ccc(C(C)=O)s3)cc(Cl)c2O1
InChIInChI=1S/C19H20ClNO3S/c1-3-4-18(23)21-10-14-8-13-7-12(9-15(20)19(13)24-14)17-6-5-16(25-17)11(2)22/h5-7,9,14H,3-4,8,10H2,1-2H3,(H,21,23)
InChIKeyWHRLUWFYZAXIET-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.49
Rot. Bonds6

About N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide

N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide (PubChem CID 45174488) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide.

Molecular Properties

Compound NameN-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide
PubChem CID45174488
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC NameN-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide
SMILESCCCC(=O)NCC1Cc2cc(-c3ccc(C(C)=O)s3)cc(Cl)c2O1
InChIInChI=1S/C19H20ClNO3S/c1-3-4-18(23)21-10-14-8-13-7-12(9-15(20)19(13)24-14)17-6-5-16(25-17)11(2)22/h5-7,9,14H,3-4,8,10H2,1-2H3,(H,21,23)
InChIKeyWHRLUWFYZAXIET-UHFFFAOYSA-N
XLogP4.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide?
The IUPAC name of N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide (CID 45174488) is N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide.
What is the SMILES notation for N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide?
The canonical SMILES for N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide is CCCC(=O)NCC1Cc2cc(-c3ccc(C(C)=O)s3)cc(Cl)c2O1.
What is the InChIKey of N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide?
The InChIKey is WHRLUWFYZAXIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-3-4-18(23)21-10-14-8-13-7-12(9-15(20)19(13)24-14)17-6-5-16(25-17)11(2)22/h5-7,9,14H,3-4,8,10H2,1-2H3,(H,21,23).
What are the key properties of N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide?
N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide has a molecular weight of 377.89 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide is sourced from PubChem (CID 45174488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).