3,5-dimethyl-4-oxo-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide

C20H21N3O3S — CID 97206491

IUPAC3,5-dimethyl-4-oxo-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC[C@@H]2CCOc3ccccc3C2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C20H21N3O3S/c1-12-16-19(22-11-23(2)20(16)25)27-17(12)18(24)21-10-13-7-8-26-15-6-4-3-5-14(15)9-13/h3-6,11,13H,7-10H2,1-2H3,(H,21,24)/t13-/m1/s1
InChIKeyWCCCHRJRHRGGPW-CYBMUJFWSA-N
MW383.47 g/mol
LogP2.67
Rot. Bonds3

About 3,5-dimethyl-4-oxo-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide

3,5-dimethyl-4-oxo-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 97206491) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3,5-dimethyl-4-oxo-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-4-oxo-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID97206491
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name3,5-dimethyl-4-oxo-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC[C@@H]2CCOc3ccccc3C2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C20H21N3O3S/c1-12-16-19(22-11-23(2)20(16)25)27-17(12)18(24)21-10-13-7-8-26-15-6-4-3-5-14(15)9-13/h3-6,11,13H,7-10H2,1-2H3,(H,21,24)/t13-/m1/s1
InChIKeyWCCCHRJRHRGGPW-CYBMUJFWSA-N
XLogP2.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,5-dimethyl-4-oxo-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide
CID 72888259
1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide
CID 125169038
N-(2-cyclohexylethyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 53498116
3,5-dimethyl-4-oxo-N-(9H-xanthen-9-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 56547416
2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
CID 72909617
5-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 72916975
N,3,5-trimethyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 95047368
1,6-dimethyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-2-carboxamide
CID 118768778
3,5-dimethyl-4-oxo-N-(3-phenylsulfanylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 38569766
N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55746035
7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 74236452
N-(1-benzylpiperidin-4-yl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 15999563

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-oxo-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3,5-dimethyl-4-oxo-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 97206491) is 3,5-dimethyl-4-oxo-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3,5-dimethyl-4-oxo-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3,5-dimethyl-4-oxo-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NC[C@@H]2CCOc3ccccc3C2)sc2ncn(C)c(=O)c12.
What is the InChIKey of 3,5-dimethyl-4-oxo-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is WCCCHRJRHRGGPW-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-12-16-19(22-11-23(2)20(16)25)27-17(12)18(24)21-10-13-7-8-26-15-6-4-3-5-14(15)9-13/h3-6,11,13H,7-10H2,1-2H3,(H,21,24)/t13-/m1/s1.
What are the key properties of 3,5-dimethyl-4-oxo-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
3,5-dimethyl-4-oxo-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-oxo-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 97206491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).