2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)acetamide

C20H21N5O3S — CID 3245712

IUPAC2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3)NCc1ccccn1
InChIInChI=1S/C20H21N5O3S/c26-16(22-9-13-5-3-4-8-21-13)10-23-17(27)11-25-12-24-19-18(20(25)28)14-6-1-2-7-15(14)29-19/h3-5,8,12H,1-2,6-7,9-11H2,(H,22,26)(H,23,27)
InChIKeyYRZUXFRLSIHULW-UHFFFAOYSA-N
MW411.49 g/mol
LogP1.16
Rot. Bonds6

About 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)acetamide

2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 3245712) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID3245712
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3)NCc1ccccn1
InChIInChI=1S/C20H21N5O3S/c26-16(22-9-13-5-3-4-8-21-13)10-23-17(27)11-25-12-24-19-18(20(25)28)14-6-1-2-7-15(14)29-19/h3-5,8,12H,1-2,6-7,9-11H2,(H,22,26)(H,23,27)
InChIKeyYRZUXFRLSIHULW-UHFFFAOYSA-N
XLogP1.16
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)acetamide (CID 3245712) is 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)acetamide is O=C(CNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3)NCc1ccccn1.
What is the InChIKey of 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is YRZUXFRLSIHULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c26-16(22-9-13-5-3-4-8-21-13)10-23-17(27)11-25-12-24-19-18(20(25)28)14-6-1-2-7-15(14)29-19/h3-5,8,12H,1-2,6-7,9-11H2,(H,22,26)(H,23,27).
What are the key properties of 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)acetamide?
2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 411.49 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 3245712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).