2-chloro-N-(5-methylsulfanylpentyl)thieno[2,3-d]pyrimidin-4-amine

C12H16ClN3S2 — CID 114128756

IUPAC2-chloro-N-(5-methylsulfanylpentyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCSCCCCCNc1nc(Cl)nc2sccc12
InChIInChI=1S/C12H16ClN3S2/c1-17-7-4-2-3-6-14-10-9-5-8-18-11(9)16-12(13)15-10/h5,8H,2-4,6-7H2,1H3,(H,14,15,16)
InChIKeyXHZIDBFUQGDFGY-UHFFFAOYSA-N
MW301.87 g/mol
LogP4.29
Rot. Bonds7

About 2-chloro-N-(5-methylsulfanylpentyl)thieno[2,3-d]pyrimidin-4-amine

2-chloro-N-(5-methylsulfanylpentyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 114128756) has the molecular formula C12H16ClN3S2 and a molecular weight of 301.87 g/mol. Its IUPAC name is 2-chloro-N-(5-methylsulfanylpentyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(5-methylsulfanylpentyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID114128756
Molecular FormulaC12H16ClN3S2
Molecular Weight301.87 g/mol
Exact Mass301.05
IUPAC Name2-chloro-N-(5-methylsulfanylpentyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCSCCCCCNc1nc(Cl)nc2sccc12
InChIInChI=1S/C12H16ClN3S2/c1-17-7-4-2-3-6-14-10-9-5-8-18-11(9)16-12(13)15-10/h5,8H,2-4,6-7H2,1H3,(H,14,15,16)
InChIKeyXHZIDBFUQGDFGY-UHFFFAOYSA-N
XLogP4.29
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.87
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol
CID 107318295
2-hydrazinyl-N-(4-methylsulfanylbutyl)thieno[2,3-d]pyrimidin-4-amine
CID 103335722
N-(4-methylsulfanylbutyl)thieno[2,3-d]pyrimidin-4-amine
CID 115637407
2-chloro-N-(3,3-dimethylbutyl)thieno[2,3-d]pyrimidin-4-amine
CID 103322597
1-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106248457
2-chloro-N-(3-phenoxypropyl)thieno[2,3-d]pyrimidin-4-amine
CID 103321473
3-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 103321319
2-chloro-N-(2-ethylbutyl)thieno[2,3-d]pyrimidin-4-amine
CID 103322599
2-chloro-N-(2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-amine
CID 103321517
2-chloro-N-[(4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 103320451
1-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutan-2-ol
CID 103322549
N-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 114133090

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-methylsulfanylpentyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(5-methylsulfanylpentyl)thieno[2,3-d]pyrimidin-4-amine (CID 114128756) is 2-chloro-N-(5-methylsulfanylpentyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(5-methylsulfanylpentyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(5-methylsulfanylpentyl)thieno[2,3-d]pyrimidin-4-amine is CSCCCCCNc1nc(Cl)nc2sccc12.
What is the InChIKey of 2-chloro-N-(5-methylsulfanylpentyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is XHZIDBFUQGDFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S2/c1-17-7-4-2-3-6-14-10-9-5-8-18-11(9)16-12(13)15-10/h5,8H,2-4,6-7H2,1H3,(H,14,15,16).
What are the key properties of 2-chloro-N-(5-methylsulfanylpentyl)thieno[2,3-d]pyrimidin-4-amine?
2-chloro-N-(5-methylsulfanylpentyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 301.87 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-methylsulfanylpentyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 114128756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).