2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

C11H12ClN3O2S2 — CID 103321434

IUPAC2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESO=S1(=O)CCC(CNc2nc(Cl)nc3sccc23)C1
InChIInChI=1S/C11H12ClN3O2S2/c12-11-14-9(8-1-3-18-10(8)15-11)13-5-7-2-4-19(16,17)6-7/h1,3,7H,2,4-6H2,(H,13,14,15)
InChIKeyBLJJUGUGBUODKU-UHFFFAOYSA-N
MW317.82 g/mol
LogP2.19
Rot. Bonds3

About 2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 103321434) has the molecular formula C11H12ClN3O2S2 and a molecular weight of 317.82 g/mol. Its IUPAC name is 2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID103321434
Molecular FormulaC11H12ClN3O2S2
Molecular Weight317.82 g/mol
Exact Mass317.01
IUPAC Name2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESO=S1(=O)CCC(CNc2nc(Cl)nc3sccc23)C1
InChIInChI=1S/C11H12ClN3O2S2/c12-11-14-9(8-1-3-18-10(8)15-11)13-5-7-2-4-19(16,17)6-7/h1,3,7H,2,4-6H2,(H,13,14,15)
InChIKeyBLJJUGUGBUODKU-UHFFFAOYSA-N
XLogP2.19
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

2-chloro-N-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 103321534
2-chloro-N-[(1-ethylpiperidin-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 103321274
2-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 103321359
6-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2,3-diamine
CID 113316900
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2,5-thiadiazol-3-amine
CID 62131982
[2-(1,1-dioxothiolan-3-yl)thieno[2,3-d]pyrimidin-4-yl]hydrazine
CID 115337313
2-chloro-N-[(4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 103320451
2-chloro-N-(3,3-dimethylbutyl)thieno[2,3-d]pyrimidin-4-amine
CID 103322597
N-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 114133090
2-chloro-N-(2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-amine
CID 103321517
5-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol
CID 107318295
2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-N-ethylacetamide
CID 103320684

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine (CID 103321434) is 2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine is O=S1(=O)CCC(CNc2nc(Cl)nc3sccc23)C1.
What is the InChIKey of 2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is BLJJUGUGBUODKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S2/c12-11-14-9(8-1-3-18-10(8)15-11)13-5-7-2-4-19(16,17)6-7/h1,3,7H,2,4-6H2,(H,13,14,15).
What are the key properties of 2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine?
2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 317.82 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 103321434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).