3-(1-benzothiophen-2-ylmethyl)-7-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H23N5O2S2 — CID 45177269

IUPAC3-(1-benzothiophen-2-ylmethyl)-7-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nonc1CN(C)C1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1
InChIInChI=1S/C24H23N5O2S2/c1-14-19(27-31-26-14)12-28(2)16-7-8-18-21(10-16)33-23-22(18)24(30)29(13-25-23)11-17-9-15-5-3-4-6-20(15)32-17/h3-6,9,13,16H,7-8,10-12H2,1-2H3
InChIKeyJBYFLLCTNLWXKN-UHFFFAOYSA-N
MW477.62 g/mol
LogP4.40
Rot. Bonds5

About 3-(1-benzothiophen-2-ylmethyl)-7-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(1-benzothiophen-2-ylmethyl)-7-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 45177269) has the molecular formula C24H23N5O2S2 and a molecular weight of 477.62 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-ylmethyl)-7-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(1-benzothiophen-2-ylmethyl)-7-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID45177269
Molecular FormulaC24H23N5O2S2
Molecular Weight477.62 g/mol
Exact Mass477.13
IUPAC Name3-(1-benzothiophen-2-ylmethyl)-7-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nonc1CN(C)C1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1
InChIInChI=1S/C24H23N5O2S2/c1-14-19(27-31-26-14)12-28(2)16-7-8-18-21(10-16)33-23-22(18)24(30)29(13-25-23)11-17-9-15-5-3-4-6-20(15)32-17/h3-6,9,13,16H,7-8,10-12H2,1-2H3
InChIKeyJBYFLLCTNLWXKN-UHFFFAOYSA-N
XLogP4.40
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(1-benzothiophen-2-ylmethyl)-7-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-ylmethyl)-7-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(1-benzothiophen-2-ylmethyl)-7-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 45177269) is 3-(1-benzothiophen-2-ylmethyl)-7-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(1-benzothiophen-2-ylmethyl)-7-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(1-benzothiophen-2-ylmethyl)-7-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1nonc1CN(C)C1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1.
What is the InChIKey of 3-(1-benzothiophen-2-ylmethyl)-7-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is JBYFLLCTNLWXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S2/c1-14-19(27-31-26-14)12-28(2)16-7-8-18-21(10-16)33-23-22(18)24(30)29(13-25-23)11-17-9-15-5-3-4-6-20(15)32-17/h3-6,9,13,16H,7-8,10-12H2,1-2H3.
What are the key properties of 3-(1-benzothiophen-2-ylmethyl)-7-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(1-benzothiophen-2-ylmethyl)-7-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 477.62 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-ylmethyl)-7-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 45177269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).