4-(azepan-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid

C15H19N3O2S — CID 28854888

IUPAC4-(azepan-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1nc(N2CCCCCC2)c2c(C)c(C(=O)O)sc2n1
InChIInChI=1S/C15H19N3O2S/c1-9-11-13(18-7-5-3-4-6-8-18)16-10(2)17-14(11)21-12(9)15(19)20/h3-8H2,1-2H3,(H,19,20)
InChIKeyDPSCACGMEAPDMH-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.39
Rot. Bonds2

About 4-(azepan-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-(azepan-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 28854888) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(azepan-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID28854888
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name4-(azepan-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1nc(N2CCCCCC2)c2c(C)c(C(=O)O)sc2n1
InChIInChI=1S/C15H19N3O2S/c1-9-11-13(18-7-5-3-4-6-8-18)16-10(2)17-14(11)21-12(9)15(19)20/h3-8H2,1-2H3,(H,19,20)
InChIKeyDPSCACGMEAPDMH-UHFFFAOYSA-N
XLogP3.39
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(azepan-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 28854888) is 4-(azepan-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(azepan-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(azepan-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1nc(N2CCCCCC2)c2c(C)c(C(=O)O)sc2n1.
What is the InChIKey of 4-(azepan-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is DPSCACGMEAPDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-9-11-13(18-7-5-3-4-6-8-18)16-10(2)17-14(11)21-12(9)15(19)20/h3-8H2,1-2H3,(H,19,20).
What are the key properties of 4-(azepan-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-(azepan-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 28854888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).