2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C15H17N5OS2 — CID 118712330

IUPAC2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCNc1nnc(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)s1
InChIInChI=1S/C15H17N5OS2/c1-2-16-15-20-19-11(23-15)7-10-17-13(21)12-8-5-3-4-6-9(8)22-14(12)18-10/h2-7H2,1H3,(H,16,20)(H,17,18,21)
InChIKeyIWVOXVAGXKTXAO-UHFFFAOYSA-N
MW347.47 g/mol
LogP2.74
Rot. Bonds4

About 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 118712330) has the molecular formula C15H17N5OS2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID118712330
Molecular FormulaC15H17N5OS2
Molecular Weight347.47 g/mol
Exact Mass347.09
IUPAC Name2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCNc1nnc(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)s1
InChIInChI=1S/C15H17N5OS2/c1-2-16-15-20-19-11(23-15)7-10-17-13(21)12-8-5-3-4-6-9(8)22-14(12)18-10/h2-7H2,1H3,(H,16,20)(H,17,18,21)
InChIKeyIWVOXVAGXKTXAO-UHFFFAOYSA-N
XLogP2.74
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 118712330) is 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCNc1nnc(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)s1.
What is the InChIKey of 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is IWVOXVAGXKTXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS2/c1-2-16-15-20-19-11(23-15)7-10-17-13(21)12-8-5-3-4-6-9(8)22-14(12)18-10/h2-7H2,1H3,(H,16,20)(H,17,18,21).
What are the key properties of 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 347.47 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 118712330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).