(2R)-4-acetyl-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H21N3O3S — CID 39954455

IUPAC(2R)-4-acetyl-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1C[C@H](C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)Oc2ccccc21
InChIInChI=1S/C21H21N3O3S/c1-12-7-8-14-15(10-22)21(28-19(14)9-12)23-20(26)18-11-24(13(2)25)16-5-3-4-6-17(16)27-18/h3-6,12,18H,7-9,11H2,1-2H3,(H,23,26)/t12-,18-/m1/s1
InChIKeyPOBMEFRYZIVZAZ-KZULUSFZSA-N
MW395.48 g/mol
LogP3.50
Rot. Bonds2

About (2R)-4-acetyl-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-acetyl-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 39954455) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (2R)-4-acetyl-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-acetyl-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID39954455
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name(2R)-4-acetyl-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1C[C@H](C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)Oc2ccccc21
InChIInChI=1S/C21H21N3O3S/c1-12-7-8-14-15(10-22)21(28-19(14)9-12)23-20(26)18-11-24(13(2)25)16-5-3-4-6-17(16)27-18/h3-6,12,18H,7-9,11H2,1-2H3,(H,23,26)/t12-,18-/m1/s1
InChIKeyPOBMEFRYZIVZAZ-KZULUSFZSA-N
XLogP3.50
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-4-acetyl-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9H-xanthene-9-carboxamide
CID 1221641
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7925546
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 856250
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 673484
(3R)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7163912
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 903123
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
CID 40591216
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylsulfanylacetamide
CID 730376
(1R,2R,3S,4R)-3-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717922
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate
CID 6951830
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylpropanamide
CID 2234711
(1R,2S,3R,4R)-3-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152210

Frequently Asked Questions

What is the IUPAC name of (2R)-4-acetyl-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-acetyl-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 39954455) is (2R)-4-acetyl-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-acetyl-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-acetyl-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)N1C[C@H](C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)Oc2ccccc21.
What is the InChIKey of (2R)-4-acetyl-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is POBMEFRYZIVZAZ-KZULUSFZSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-12-7-8-14-15(10-22)21(28-19(14)9-12)23-20(26)18-11-24(13(2)25)16-5-3-4-6-17(16)27-18/h3-6,12,18H,7-9,11H2,1-2H3,(H,23,26)/t12-,18-/m1/s1.
What are the key properties of (2R)-4-acetyl-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-acetyl-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-acetyl-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 39954455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).