(3R)-N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H18N2O4S — CID 7287217

IUPAC(3R)-N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCNC(=O)c1c(NC(=O)[C@H]2COc3ccccc3O2)sc(C)c1C
InChIInChI=1S/C17H18N2O4S/c1-9-10(2)24-17(14(9)16(21)18-3)19-15(20)13-8-22-11-6-4-5-7-12(11)23-13/h4-7,13H,8H2,1-3H3,(H,18,21)(H,19,20)/t13-/m1/s1
InChIKeyZPOQQRYZFGANMP-CYBMUJFWSA-N
MW346.41 g/mol
LogP2.50
Rot. Bonds3

About (3R)-N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7287217) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is (3R)-N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7287217
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name(3R)-N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCNC(=O)c1c(NC(=O)[C@H]2COc3ccccc3O2)sc(C)c1C
InChIInChI=1S/C17H18N2O4S/c1-9-10(2)24-17(14(9)16(21)18-3)19-15(20)13-8-22-11-6-4-5-7-12(11)23-13/h4-7,13H,8H2,1-3H3,(H,18,21)(H,19,20)/t13-/m1/s1
InChIKeyZPOQQRYZFGANMP-CYBMUJFWSA-N
XLogP2.50
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[3-(methylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7195558
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18580115
(2R)-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 95568673
ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2066146
(3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8017115
methyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3396453
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
(3R)-N-(6-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 886351
(3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7463996
(3S)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 716830
methyl N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]thiophene-3-carbonyl]carbamate
CID 7167096
ethyl (6R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2146359

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7287217) is (3R)-N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CNC(=O)c1c(NC(=O)[C@H]2COc3ccccc3O2)sc(C)c1C.
What is the InChIKey of (3R)-N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ZPOQQRYZFGANMP-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-9-10(2)24-17(14(9)16(21)18-3)19-15(20)13-8-22-11-6-4-5-7-12(11)23-13/h4-7,13H,8H2,1-3H3,(H,18,21)(H,19,20)/t13-/m1/s1.
What are the key properties of (3R)-N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7287217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).