(2S)-2-acetamido-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide

C18H19ClN2O3S — CID 45206325

IUPAC(2S)-2-acetamido-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide
SMILESCC(=O)N[C@@H](C)C(=O)NCC1Cc2cc(-c3ccsc3)cc(Cl)c2O1
InChIInChI=1S/C18H19ClN2O3S/c1-10(21-11(2)22)18(23)20-8-15-6-14-5-13(12-3-4-25-9-12)7-16(19)17(14)24-15/h3-5,7,9-10,15H,6,8H2,1-2H3,(H,20,23)(H,21,22)/t10-,15?/m0/s1
InChIKeyYBWQCNJWKANFPN-MYHCZTBNSA-N
MW378.88 g/mol
LogP3.01
Rot. Bonds5

About (2S)-2-acetamido-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide

(2S)-2-acetamido-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide (PubChem CID 45206325) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide
PubChem CID45206325
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name(2S)-2-acetamido-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide
SMILESCC(=O)N[C@@H](C)C(=O)NCC1Cc2cc(-c3ccsc3)cc(Cl)c2O1
InChIInChI=1S/C18H19ClN2O3S/c1-10(21-11(2)22)18(23)20-8-15-6-14-5-13(12-3-4-25-9-12)7-16(19)17(14)24-15/h3-5,7,9-10,15H,6,8H2,1-2H3,(H,20,23)(H,21,22)/t10-,15?/m0/s1
InChIKeyYBWQCNJWKANFPN-MYHCZTBNSA-N
XLogP3.01
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-acetamido-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide with MolForge

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Related Compounds

N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylcyclopropane-1-carboxamide
CID 45230254
1-acetyl-N-[[(2R)-7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-4-carboxamide
CID 42382849
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylsulfanylpropanamide
CID 45241051
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-cyclopropylacetamide
CID 45232494
N-[[(2R)-7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopentene-1-carboxamide
CID 42542174
(3S)-N-[[(2R)-7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]oxolane-3-carboxamide
CID 42370242
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]oxolane-3-carboxamide
CID 45178031
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 45170812
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 45242116
(E)-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-3-ylprop-2-enamide
CID 45230024
(2S)-2-acetamido-N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide
CID 45181688
N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-diphenylacetamide
CID 42318020

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide?
The IUPAC name of (2S)-2-acetamido-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide (CID 45206325) is (2S)-2-acetamido-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide is CC(=O)N[C@@H](C)C(=O)NCC1Cc2cc(-c3ccsc3)cc(Cl)c2O1.
What is the InChIKey of (2S)-2-acetamido-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide?
The InChIKey is YBWQCNJWKANFPN-MYHCZTBNSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-10(21-11(2)22)18(23)20-8-15-6-14-5-13(12-3-4-25-9-12)7-16(19)17(14)24-15/h3-5,7,9-10,15H,6,8H2,1-2H3,(H,20,23)(H,21,22)/t10-,15?/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide?
(2S)-2-acetamido-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide has a molecular weight of 378.88 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide is sourced from PubChem (CID 45206325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).