(3S)-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C14H10N2O3S — CID 7192367

IUPAC(3S)-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESN#Cc1ccsc1NC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C14H10N2O3S/c15-7-9-5-6-20-14(9)16-13(17)12-8-18-10-3-1-2-4-11(10)19-12/h1-6,12H,8H2,(H,16,17)/t12-/m0/s1
InChIKeyHYXOTGQTLCYWFF-LBPRGKRZSA-N
MW286.31 g/mol
LogP2.40
Rot. Bonds2

About (3S)-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7192367) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is (3S)-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7192367
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name(3S)-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESN#Cc1ccsc1NC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C14H10N2O3S/c15-7-9-5-6-20-14(9)16-13(17)12-8-18-10-3-1-2-4-11(10)19-12/h1-6,12H,8H2,(H,16,17)/t12-/m0/s1
InChIKeyHYXOTGQTLCYWFF-LBPRGKRZSA-N
XLogP2.40
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]thiophene-3-carbonyl]carbamate
CID 7167096
methyl 3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiophene-2-carboxylate
CID 17413130
N-(3-cyanothiophen-2-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]propanamide
CID 38369227
(3S)-N'-[1-(4-cyanophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2593408
N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2950293
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3665007
(3S)-5-bromo-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 124614699
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108744134
(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
(3R)-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7166818
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9381686
N-(2-cyanopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 54904447

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7192367) is (3S)-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is N#Cc1ccsc1NC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is HYXOTGQTLCYWFF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H10N2O3S/c15-7-9-5-6-20-14(9)16-13(17)12-8-18-10-3-1-2-4-11(10)19-12/h1-6,12H,8H2,(H,16,17)/t12-/m0/s1.
What are the key properties of (3S)-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 286.31 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7192367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).