2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C14H13N3S2 — CID 863538

IUPAC2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESNc1nc(-c2cccs2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C14H13N3S2/c15-12-11-8-4-1-2-5-9(8)19-14(11)17-13(16-12)10-6-3-7-18-10/h3,6-7H,1-2,4-5H2,(H2,15,16,17)
InChIKeyUBNBVZCXKQTSLP-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.88
Rot. Bonds1

About 2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 863538) has the molecular formula C14H13N3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID863538
Molecular FormulaC14H13N3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESNc1nc(-c2cccs2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C14H13N3S2/c15-12-11-8-4-1-2-5-9(8)19-14(11)17-13(16-12)10-6-3-7-18-10/h3,6-7H,1-2,4-5H2,(H2,15,16,17)
InChIKeyUBNBVZCXKQTSLP-UHFFFAOYSA-N
XLogP3.88
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 863538) is 2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Nc1nc(-c2cccs2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is UBNBVZCXKQTSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S2/c15-12-11-8-4-1-2-5-9(8)19-14(11)17-13(16-12)10-6-3-7-18-10/h3,6-7H,1-2,4-5H2,(H2,15,16,17).
What are the key properties of 2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 287.41 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 863538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).