4-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C14H13N3S — CID 648145

IUPAC4-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccn(-c2ncnc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C14H13N3S/c1-2-6-11-10(5-1)12-13(17-7-3-4-8-17)15-9-16-14(12)18-11/h3-4,7-9H,1-2,5-6H2
InChIKeyFIDOAVNGRAIJLK-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.36
Rot. Bonds1

About 4-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 648145) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 4-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID648145
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name4-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccn(-c2ncnc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C14H13N3S/c1-2-6-11-10(5-1)12-13(17-7-3-4-8-17)15-9-16-14(12)18-11/h3-4,7-9H,1-2,5-6H2
InChIKeyFIDOAVNGRAIJLK-UHFFFAOYSA-N
XLogP3.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 648145) is 4-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is c1ccn(-c2ncnc3sc4c(c23)CCCC4)c1.
What is the InChIKey of 4-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is FIDOAVNGRAIJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-2-6-11-10(5-1)12-13(17-7-3-4-8-17)15-9-16-14(12)18-11/h3-4,7-9H,1-2,5-6H2.
What are the key properties of 4-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 255.35 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 648145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).