3-(2-chloro-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)propan-1-amine

C9H12ClN3O2S — CID 86616274

IUPAC3-(2-chloro-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)propan-1-amine
SMILESNCCCc1nc(Cl)nc2c1S(=O)(=O)CC2
InChIInChI=1S/C9H12ClN3O2S/c10-9-12-6(2-1-4-11)8-7(13-9)3-5-16(8,14)15/h1-5,11H2
InChIKeyYNKFSYWPRGRACA-UHFFFAOYSA-N
MW261.73 g/mol
LogP0.35
Rot. Bonds3

About 3-(2-chloro-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)propan-1-amine

3-(2-chloro-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)propan-1-amine (PubChem CID 86616274) has the molecular formula C9H12ClN3O2S and a molecular weight of 261.73 g/mol. Its IUPAC name is 3-(2-chloro-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)propan-1-amine.

Molecular Properties

Compound Name3-(2-chloro-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)propan-1-amine
PubChem CID86616274
Molecular FormulaC9H12ClN3O2S
Molecular Weight261.73 g/mol
Exact Mass261.03
IUPAC Name3-(2-chloro-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)propan-1-amine
SMILESNCCCc1nc(Cl)nc2c1S(=O)(=O)CC2
InChIInChI=1S/C9H12ClN3O2S/c10-9-12-6(2-1-4-11)8-7(13-9)3-5-16(8,14)15/h1-5,11H2
InChIKeyYNKFSYWPRGRACA-UHFFFAOYSA-N
XLogP0.35
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-6H,7H-5lambda6-thieno(3,2-d)pyrimidine-5,5-dione
CID 112756466
2-chloro-N-(2,2-difluoroethyl)-N-methyl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 114268368
2-chloro-N-(3-fluoropropyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 130505655
2-chloro-N-(oxan-4-yl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 58117639
3-(5-Oxo-2-piperazin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)propan-1-amine
CID 66735915
(2-Piperazin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)propylamine
CID 68438559
4-Ethyl-2-methyl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide
CID 70265295
(2-Chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)propylamine
CID 86632801
2-chloro-N-cyclohexyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 87454791
2-chloro-N-propyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 87455320
2-chloro-5,5-dioxo-N-propyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 87455883
2-chloro-N-cyclopropyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 88893009

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)propan-1-amine?
The IUPAC name of 3-(2-chloro-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)propan-1-amine (CID 86616274) is 3-(2-chloro-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)propan-1-amine.
What is the SMILES notation for 3-(2-chloro-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)propan-1-amine?
The canonical SMILES for 3-(2-chloro-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)propan-1-amine is NCCCc1nc(Cl)nc2c1S(=O)(=O)CC2.
What is the InChIKey of 3-(2-chloro-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)propan-1-amine?
The InChIKey is YNKFSYWPRGRACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2S/c10-9-12-6(2-1-4-11)8-7(13-9)3-5-16(8,14)15/h1-5,11H2.
What are the key properties of 3-(2-chloro-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)propan-1-amine?
3-(2-chloro-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)propan-1-amine has a molecular weight of 261.73 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)propan-1-amine is sourced from PubChem (CID 86616274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).