N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C18H17N3O4S — CID 126433174

IUPACN-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCC[C@@H]2COc3ccccc3O2)sc2nc[nH]c(=O)c12
InChIInChI=1S/C18H17N3O4S/c1-10-14-16(22)20-9-21-18(14)26-15(10)17(23)19-7-6-11-8-24-12-4-2-3-5-13(12)25-11/h2-5,9,11H,6-8H2,1H3,(H,19,23)(H,20,21,22)/t11-/m1/s1
InChIKeyQWWHUGGAGNLKTE-LLVKDONJSA-N
MW371.42 g/mol
LogP2.25
Rot. Bonds4

About N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 126433174) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID126433174
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC NameN-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCC[C@@H]2COc3ccccc3O2)sc2nc[nH]c(=O)c12
InChIInChI=1S/C18H17N3O4S/c1-10-14-16(22)20-9-21-18(14)26-15(10)17(23)19-7-6-11-8-24-12-4-2-3-5-13(12)25-11/h2-5,9,11H,6-8H2,1H3,(H,19,23)(H,20,21,22)/t11-/m1/s1
InChIKeyQWWHUGGAGNLKTE-LLVKDONJSA-N
XLogP2.25
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 97153419
methyl 3-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoate
CID 60628973
5-methyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 91822683
N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-6-thiophen-3-ylpyridine-3-carboxamide
CID 56739079
N-(1,3-dihydroxypropan-2-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 65312350
N-(3-hydroxy-4-methoxybutyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 106242685
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 99735210
N-[2-(4-methoxyphenyl)sulfonylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 46974358
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 45166756
methyl 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42913874
5-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 77090998
N-[(3-hydroxyoxolan-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 106102834

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 126433174) is N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCC[C@@H]2COc3ccccc3O2)sc2nc[nH]c(=O)c12.
What is the InChIKey of N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is QWWHUGGAGNLKTE-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-10-14-16(22)20-9-21-18(14)26-15(10)17(23)19-7-6-11-8-24-12-4-2-3-5-13(12)25-11/h2-5,9,11H,6-8H2,1H3,(H,19,23)(H,20,21,22)/t11-/m1/s1.
What are the key properties of N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 371.42 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 126433174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).