(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(1,4-thiazepan-4-yl)methanone

C16H21N3OS2 — CID 75403408

IUPAC(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(1,4-thiazepan-4-yl)methanone
SMILESCCc1nc(C)c2c(C)c(C(=O)N3CCCSCC3)sc2n1
InChIInChI=1S/C16H21N3OS2/c1-4-12-17-11(3)13-10(2)14(22-15(13)18-12)16(20)19-6-5-8-21-9-7-19/h4-9H2,1-3H3
InChIKeySDKUVCXENLGFPK-UHFFFAOYSA-N
MW335.50 g/mol
LogP3.45
Rot. Bonds2

About (2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(1,4-thiazepan-4-yl)methanone

(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(1,4-thiazepan-4-yl)methanone (PubChem CID 75403408) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is (2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(1,4-thiazepan-4-yl)methanone
PubChem CID75403408
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(1,4-thiazepan-4-yl)methanone
SMILESCCc1nc(C)c2c(C)c(C(=O)N3CCCSCC3)sc2n1
InChIInChI=1S/C16H21N3OS2/c1-4-12-17-11(3)13-10(2)14(22-15(13)18-12)16(20)19-6-5-8-21-9-7-19/h4-9H2,1-3H3
InChIKeySDKUVCXENLGFPK-UHFFFAOYSA-N
XLogP3.45
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(1,4-thiazepan-4-yl)methanone with MolForge

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Related Compounds

(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-thiomorpholin-4-ylmethanone
CID 56815920
(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(4-methylpiperidin-1-yl)methanone
CID 18156519
2-[4-(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 43045481
azepan-1-yl-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
CID 43043987
[4-(3-chlorophenyl)piperazin-1-yl]-(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)methanone
CID 33476207
(2,4-dimethylpiperazin-1-yl)-(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)methanone
CID 71877160
(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 37334279
ethyl N-[(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)amino]carbamate
CID 43044207
2-ethyl-4,5-dimethyl-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 35252949
2-ethyl-4,5-dimethyl-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)thieno[2,3-d]pyrimidine-6-carbohydrazide
CID 30469334
[4-amino-2-(propylamino)-1,3-thiazol-5-yl]-(1,4-thiazepan-4-yl)methanone
CID 116663178
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 33041084

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of (2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(1,4-thiazepan-4-yl)methanone (CID 75403408) is (2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(1,4-thiazepan-4-yl)methanone is CCc1nc(C)c2c(C)c(C(=O)N3CCCSCC3)sc2n1.
What is the InChIKey of (2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(1,4-thiazepan-4-yl)methanone?
The InChIKey is SDKUVCXENLGFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-4-12-17-11(3)13-10(2)14(22-15(13)18-12)16(20)19-6-5-8-21-9-7-19/h4-9H2,1-3H3.
What are the key properties of (2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(1,4-thiazepan-4-yl)methanone?
(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(1,4-thiazepan-4-yl)methanone has a molecular weight of 335.50 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 75403408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).