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

C19H18N2O3S — CID 7389845

IUPAC(2R,3R)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H]1Oc2ccccc2O[C@H]1C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C19H18N2O3S/c1-11-17(24-15-8-4-3-7-14(15)23-11)18(22)21-19-13(10-20)12-6-2-5-9-16(12)25-19/h3-4,7-8,11,17H,2,5-6,9H2,1H3,(H,21,22)/t11-,17-/m1/s1
InChIKeyUAHLQBDVTZIETF-PIGZYNQJSA-N
MW354.43 g/mol
LogP3.67
Rot. Bonds2

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

(2R,3R)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7389845) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is (2R,3R)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7389845
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name(2R,3R)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H]1Oc2ccccc2O[C@H]1C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C19H18N2O3S/c1-11-17(24-15-8-4-3-7-14(15)23-11)18(22)21-19-13(10-20)12-6-2-5-9-16(12)25-19/h3-4,7-8,11,17H,2,5-6,9H2,1H3,(H,21,22)/t11-,17-/m1/s1
InChIKeyUAHLQBDVTZIETF-PIGZYNQJSA-N
XLogP3.67
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S,3S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7389850
ethyl 3-cyano-2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993702
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 46562184
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 57402730
1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 75769612
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)cyclobutanecarboxamide
CID 17172917
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexanecarboxamide
CID 847352
trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2146215

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2R,3R)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7389845) is (2R,3R)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2R,3R)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2R,3R)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@H]1Oc2ccccc2O[C@H]1C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of (2R,3R)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is UAHLQBDVTZIETF-PIGZYNQJSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-11-17(24-15-8-4-3-7-14(15)23-11)18(22)21-19-13(10-20)12-6-2-5-9-16(12)25-19/h3-4,7-8,11,17H,2,5-6,9H2,1H3,(H,21,22)/t11-,17-/m1/s1.
What are the key properties of (2R,3R)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2R,3R)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 354.43 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7389845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).