[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid

C16H14ClNO4S — CID 122441263

IUPAC[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid
SMILESCC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(N(C)C(=O)O)O3)s1
InChIInChI=1S/C16H14ClNO4S/c1-8(19)12-3-4-13(23-12)9-5-10-7-14(18(2)16(20)21)22-15(10)11(17)6-9/h3-6,14H,7H2,1-2H3,(H,20,21)
InChIKeyYMMXWFYICHUGCG-UHFFFAOYSA-N
MW351.81 g/mol
LogP4.14
Rot. Bonds3

About [5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid

[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid (PubChem CID 122441263) has the molecular formula C16H14ClNO4S and a molecular weight of 351.81 g/mol. Its IUPAC name is [5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid
PubChem CID122441263
Molecular FormulaC16H14ClNO4S
Molecular Weight351.81 g/mol
Exact Mass351.03
IUPAC Name[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid
SMILESCC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(N(C)C(=O)O)O3)s1
InChIInChI=1S/C16H14ClNO4S/c1-8(19)12-3-4-13(23-12)9-5-10-7-14(18(2)16(20)21)22-15(10)11(17)6-9/h3-6,14H,7H2,1-2H3,(H,20,21)
InChIKeyYMMXWFYICHUGCG-UHFFFAOYSA-N
XLogP4.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]ethanone
CID 90196018
1-[5-(7-chloro-2-ethyl-2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]ethanone
CID 144636773
N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide
CID 45174488
3-acetamido-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42366963
(1R,2S,4R)-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42164147
(E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(5-methyl-1H-imidazol-4-yl)pent-1-en-3-one
CID 159329321
[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid
CID 122441234
N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 26316399
(E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1,2-oxazol-5-yl)pent-1-en-3-one
CID 160888801
(E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(1H-pyrrol-3-yl)pent-1-en-3-one
CID 158795818
(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide
CID 90190831
N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2-oxazol-5-yl)prop-2-enamide
CID 123366513

Frequently Asked Questions

What is the IUPAC name of [5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid?
The IUPAC name of [5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid (CID 122441263) is [5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid.
What is the SMILES notation for [5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid?
The canonical SMILES for [5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid is CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(N(C)C(=O)O)O3)s1.
What is the InChIKey of [5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid?
The InChIKey is YMMXWFYICHUGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4S/c1-8(19)12-3-4-13(23-12)9-5-10-7-14(18(2)16(20)21)22-15(10)11(17)6-9/h3-6,14H,7H2,1-2H3,(H,20,21).
What are the key properties of [5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid?
[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid has a molecular weight of 351.81 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid is sourced from PubChem (CID 122441263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).