(2R)-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide

C16H16N2O3S — CID 95568673

IUPAC(2R)-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCc1sc(NC(=O)[C@H]2Cc3ccccc3O2)c(C(N)=O)c1C
InChIInChI=1S/C16H16N2O3S/c1-8-9(2)22-16(13(8)14(17)19)18-15(20)12-7-10-5-3-4-6-11(10)21-12/h3-6,12H,7H2,1-2H3,(H2,17,19)(H,18,20)/t12-/m1/s1
InChIKeyQNYQTHUBKNCEOE-GFCCVEGCSA-N
MW316.38 g/mol
LogP2.41
Rot. Bonds3

About (2R)-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide

(2R)-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 95568673) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is (2R)-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID95568673
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name(2R)-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCc1sc(NC(=O)[C@H]2Cc3ccccc3O2)c(C(N)=O)c1C
InChIInChI=1S/C16H16N2O3S/c1-8-9(2)22-16(13(8)14(17)19)18-15(20)12-7-10-5-3-4-6-11(10)21-12/h3-6,12H,7H2,1-2H3,(H2,17,19)(H,18,20)/t12-/m1/s1
InChIKeyQNYQTHUBKNCEOE-GFCCVEGCSA-N
XLogP2.41
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 75859585
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-9H-xanthene-9-carboxamide
CID 1358705
ethyl 2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-5-ethylthiophene-3-carboxylate
CID 36667653
(2S)-N-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 8872415
(3R)-N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7287217
ethyl 2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 18139858
ethyl 2-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 40840537
(2R)-N-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26690824
N-(2-methyl-4-pyridinyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110698841
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18089719
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 41105143
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51230111

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2R)-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide (CID 95568673) is (2R)-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2R)-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2R)-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide is Cc1sc(NC(=O)[C@H]2Cc3ccccc3O2)c(C(N)=O)c1C.
What is the InChIKey of (2R)-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is QNYQTHUBKNCEOE-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-8-9(2)22-16(13(8)14(17)19)18-15(20)12-7-10-5-3-4-6-11(10)21-12/h3-6,12H,7H2,1-2H3,(H2,17,19)(H,18,20)/t12-/m1/s1.
What are the key properties of (2R)-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
(2R)-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 316.38 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 95568673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).