N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

C19H23N3O3S — CID 86803257

IUPACN-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESO=C(CCn1cnc2sc3c(c2c1=O)CCCC3)NCC1CCC=CO1
InChIInChI=1S/C19H23N3O3S/c23-16(20-11-13-5-3-4-10-25-13)8-9-22-12-21-18-17(19(22)24)14-6-1-2-7-15(14)26-18/h4,10,12-13H,1-3,5-9,11H2,(H,20,23)
InChIKeyVHUBJKINQRFIOU-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.54
Rot. Bonds5

About N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 86803257) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID86803257
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESO=C(CCn1cnc2sc3c(c2c1=O)CCCC3)NCC1CCC=CO1
InChIInChI=1S/C19H23N3O3S/c23-16(20-11-13-5-3-4-10-25-13)8-9-22-12-21-18-17(19(22)24)14-6-1-2-7-15(14)26-18/h4,10,12-13H,1-3,5-9,11H2,(H,20,23)
InChIKeyVHUBJKINQRFIOU-UHFFFAOYSA-N
XLogP2.54
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119512028
N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 51270766
N-(2-amino-2-methylpropyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 119627956
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
N-[3-(cyclopropylmethoxy)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 39447222
3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-piperazin-1-ylethyl)propanamide
CID 119446836
methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
CID 42891042
N-cyclohexyl-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 51264938
2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]-N-propylpropanamide
CID 46529233
N-(cyclohexylmethyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7629983
N-[2-(4-methylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 27007935
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 33040663

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (CID 86803257) is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)NCC1CCC=CO1.
What is the InChIKey of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is VHUBJKINQRFIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c23-16(20-11-13-5-3-4-10-25-13)8-9-22-12-21-18-17(19(22)24)14-6-1-2-7-15(14)26-18/h4,10,12-13H,1-3,5-9,11H2,(H,20,23).
What are the key properties of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 373.48 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 86803257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).