3-amino-2-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile

C19H22N4O3S2 — CID 3939493

IUPAC3-amino-2-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile
SMILESCOCCn1c(SCC(=O)C(C#N)=C(C)N)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H22N4O3S2/c1-11(21)13(9-20)14(24)10-27-19-22-17-16(18(25)23(19)7-8-26-2)12-5-3-4-6-15(12)28-17/h3-8,10,21H2,1-2H3
InChIKeyAAVRRZCOLBEJPO-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.40
Rot. Bonds7

About 3-amino-2-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile

3-amino-2-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile (PubChem CID 3939493) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-amino-2-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile.

Molecular Properties

Compound Name3-amino-2-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile
PubChem CID3939493
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name3-amino-2-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile
SMILESCOCCn1c(SCC(=O)C(C#N)=C(C)N)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H22N4O3S2/c1-11(21)13(9-20)14(24)10-27-19-22-17-16(18(25)23(19)7-8-26-2)12-5-3-4-6-15(12)28-17/h3-8,10,21H2,1-2H3
InChIKeyAAVRRZCOLBEJPO-UHFFFAOYSA-N
XLogP2.40
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-amino-2-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile with MolForge

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Related Compounds

(E)-3-amino-2-[2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile
CID 18777630
3-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7168845
N-ethyl-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2706234
2-ethanimidoyl-4-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-oxobutanenitrile
CID 7240584
2-(2-chloroprop-2-enylsulfanyl)-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773788
3-(2-methoxyethyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2706229
5-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pentanenitrile
CID 112773782
6-amino-5-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 3338186
N-[(2R)-butan-2-yl]-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2706232
2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2666046
N-(1-cyano-1-cyclopropylethyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4817266
N-cyclopentyl-2-[[11-(2-methoxyethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 7681567

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile?
The IUPAC name of 3-amino-2-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile (CID 3939493) is 3-amino-2-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile.
What is the SMILES notation for 3-amino-2-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile?
The canonical SMILES for 3-amino-2-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile is COCCn1c(SCC(=O)C(C#N)=C(C)N)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-amino-2-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile?
The InChIKey is AAVRRZCOLBEJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-11(21)13(9-20)14(24)10-27-19-22-17-16(18(25)23(19)7-8-26-2)12-5-3-4-6-15(12)28-17/h3-8,10,21H2,1-2H3.
What are the key properties of 3-amino-2-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile?
3-amino-2-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile has a molecular weight of 418.54 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile is sourced from PubChem (CID 3939493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).