3-benzyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-2H-[1]benzothiolo[2,3-d]pyrimidine

C21H20N2S2 — CID 141101231

IUPAC3-benzyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-2H-[1]benzothiolo[2,3-d]pyrimidine
SMILESC1=c2c3c(sc2=NC(c2cccs2)N1Cc1ccccc1)CCCC3
InChIInChI=1S/C21H20N2S2/c1-2-7-15(8-3-1)13-23-14-17-16-9-4-5-10-18(16)25-21(17)22-20(23)19-11-6-12-24-19/h1-3,6-8,11-12,14,20H,4-5,9-10,13H2
InChIKeyTXDBQHNANDEMPR-UHFFFAOYSA-N
MW364.54 g/mol
LogP4.26
Rot. Bonds3

About 3-benzyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-2H-[1]benzothiolo[2,3-d]pyrimidine

3-benzyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-2H-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 141101231) has the molecular formula C21H20N2S2 and a molecular weight of 364.54 g/mol. Its IUPAC name is 3-benzyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-2H-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name3-benzyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-2H-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID141101231
Molecular FormulaC21H20N2S2
Molecular Weight364.54 g/mol
Exact Mass364.11
IUPAC Name3-benzyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-2H-[1]benzothiolo[2,3-d]pyrimidine
SMILESC1=c2c3c(sc2=NC(c2cccs2)N1Cc1ccccc1)CCCC3
InChIInChI=1S/C21H20N2S2/c1-2-7-15(8-3-1)13-23-14-17-16-9-4-5-10-18(16)25-21(17)22-20(23)19-11-6-12-24-19/h1-3,6-8,11-12,14,20H,4-5,9-10,13H2
InChIKeyTXDBQHNANDEMPR-UHFFFAOYSA-N
XLogP4.26
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-2H-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 3-benzyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-2H-[1]benzothiolo[2,3-d]pyrimidine (CID 141101231) is 3-benzyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-2H-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 3-benzyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-2H-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 3-benzyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-2H-[1]benzothiolo[2,3-d]pyrimidine is C1=c2c3c(sc2=NC(c2cccs2)N1Cc1ccccc1)CCCC3.
What is the InChIKey of 3-benzyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-2H-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is TXDBQHNANDEMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2S2/c1-2-7-15(8-3-1)13-23-14-17-16-9-4-5-10-18(16)25-21(17)22-20(23)19-11-6-12-24-19/h1-3,6-8,11-12,14,20H,4-5,9-10,13H2.
What are the key properties of 3-benzyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-2H-[1]benzothiolo[2,3-d]pyrimidine?
3-benzyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-2H-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 364.54 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-2H-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 141101231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).