azepan-1-yl-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone

C16H21N3OS — CID 43043987

IUPACazepan-1-yl-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
SMILESCc1nc(C)c2c(C)c(C(=O)N3CCCCCC3)sc2n1
InChIInChI=1S/C16H21N3OS/c1-10-13-11(2)17-12(3)18-15(13)21-14(10)16(20)19-8-6-4-5-7-9-19/h4-9H2,1-3H3
InChIKeyZGRDNTRUNQFLSD-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.63
Rot. Bonds1

About azepan-1-yl-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone

azepan-1-yl-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone (PubChem CID 43043987) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is azepan-1-yl-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
PubChem CID43043987
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Nameazepan-1-yl-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
SMILESCc1nc(C)c2c(C)c(C(=O)N3CCCCCC3)sc2n1
InChIInChI=1S/C16H21N3OS/c1-10-13-11(2)17-12(3)18-15(13)21-14(10)16(20)19-8-6-4-5-7-9-19/h4-9H2,1-3H3
InChIKeyZGRDNTRUNQFLSD-UHFFFAOYSA-N
XLogP3.63
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl)-[4-(2,4,5-trimethylthieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]methanone
CID 38389727
[4-(1,3-thiazol-2-yl)piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
CID 43057192
2-[4-(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 43045481
5-(azepane-1-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 22520913
(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(1,4-thiazepan-4-yl)methanone
CID 75403408
(3,5-dimethylpiperidin-1-yl)-(2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)methanone
CID 3700092
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
CID 43056996
(2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3316616
[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
CID 46549668
(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-thiomorpholin-4-ylmethanone
CID 56815920
4-(azepan-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28854888
2,4,5-trimethyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 24671777

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone?
The IUPAC name of azepan-1-yl-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone (CID 43043987) is azepan-1-yl-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone.
What is the SMILES notation for azepan-1-yl-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone?
The canonical SMILES for azepan-1-yl-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone is Cc1nc(C)c2c(C)c(C(=O)N3CCCCCC3)sc2n1.
What is the InChIKey of azepan-1-yl-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone?
The InChIKey is ZGRDNTRUNQFLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-10-13-11(2)17-12(3)18-15(13)21-14(10)16(20)19-8-6-4-5-7-9-19/h4-9H2,1-3H3.
What are the key properties of azepan-1-yl-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone?
azepan-1-yl-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone has a molecular weight of 303.43 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone is sourced from PubChem (CID 43043987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).