N-[2-(4-methoxyphenoxy)-3-pyridinyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

C25H24N4O4S — CID 55661241

IUPACN-[2-(4-methoxyphenoxy)-3-pyridinyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCOc1ccc(Oc2ncccc2NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C25H24N4O4S/c1-32-16-8-10-17(11-9-16)33-23-19(6-4-13-26-23)28-21(30)12-14-29-15-27-24-22(25(29)31)18-5-2-3-7-20(18)34-24/h4,6,8-11,13,15H,2-3,5,7,12,14H2,1H3,(H,28,30)
InChIKeyPVCRYLPNCFWFPA-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.56
Rot. Bonds7

About N-[2-(4-methoxyphenoxy)-3-pyridinyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

N-[2-(4-methoxyphenoxy)-3-pyridinyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 55661241) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is N-[2-(4-methoxyphenoxy)-3-pyridinyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenoxy)-3-pyridinyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID55661241
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC NameN-[2-(4-methoxyphenoxy)-3-pyridinyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCOc1ccc(Oc2ncccc2NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C25H24N4O4S/c1-32-16-8-10-17(11-9-16)33-23-19(6-4-13-26-23)28-21(30)12-14-29-15-27-24-22(25(29)31)18-5-2-3-7-20(18)34-24/h4,6,8-11,13,15H,2-3,5,7,12,14H2,1H3,(H,28,30)
InChIKeyPVCRYLPNCFWFPA-UHFFFAOYSA-N
XLogP4.56
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-(4-methoxyphenoxy)-3-pyridinyl]propanamide
CID 55661375
N-(2,5-dimethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 17493210
N-(2-methylsulfanylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanamide
CID 55482439
N-(2,3-dichlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 24529447
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
CID 26984005
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
3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(1H-pyrazol-5-yl)propanamide
CID 47835668
methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
CID 42891042
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 27895598
N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 55654364
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-methyl-N-[4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
CID 46541554

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenoxy)-3-pyridinyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[2-(4-methoxyphenoxy)-3-pyridinyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (CID 55661241) is N-[2-(4-methoxyphenoxy)-3-pyridinyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[2-(4-methoxyphenoxy)-3-pyridinyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[2-(4-methoxyphenoxy)-3-pyridinyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is COc1ccc(Oc2ncccc2NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of N-[2-(4-methoxyphenoxy)-3-pyridinyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is PVCRYLPNCFWFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-32-16-8-10-17(11-9-16)33-23-19(6-4-13-26-23)28-21(30)12-14-29-15-27-24-22(25(29)31)18-5-2-3-7-20(18)34-24/h4,6,8-11,13,15H,2-3,5,7,12,14H2,1H3,(H,28,30).
What are the key properties of N-[2-(4-methoxyphenoxy)-3-pyridinyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
N-[2-(4-methoxyphenoxy)-3-pyridinyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 476.56 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenoxy)-3-pyridinyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 55661241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).