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

C23H27N3O5S — CID 55654364

IUPACN-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCOc1ccc(OC)c(C(O)CNC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c1
InChIInChI=1S/C23H27N3O5S/c1-30-14-7-8-18(31-2)16(11-14)17(27)12-24-20(28)9-10-26-13-25-22-21(23(26)29)15-5-3-4-6-19(15)32-22/h7-8,11,13,17,27H,3-6,9-10,12H2,1-2H3,(H,24,28)
InChIKeyMJBHPVBOMVSZFA-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.59
Rot. Bonds8

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

N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 55654364) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID55654364
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC NameN-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCOc1ccc(OC)c(C(O)CNC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c1
InChIInChI=1S/C23H27N3O5S/c1-30-14-7-8-18(31-2)16(11-14)17(27)12-24-20(28)9-10-26-13-25-22-21(23(26)29)15-5-3-4-6-19(15)32-22/h7-8,11,13,17,27H,3-6,9-10,12H2,1-2H3,(H,24,28)
InChIKeyMJBHPVBOMVSZFA-UHFFFAOYSA-N
XLogP2.59
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-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-(4-methylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 27007935
N-(3,4-diethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 27895919
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 27018834
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 55797903
methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
CID 42891042
N-(2-amino-2-methylpropyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 119627956
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 46673552
N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 32826304
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 1193604
3-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18829719

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of 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) is N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-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-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is COc1ccc(OC)c(C(O)CNC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c1.
What is the InChIKey of N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is MJBHPVBOMVSZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-30-14-7-8-18(31-2)16(11-14)17(27)12-24-20(28)9-10-26-13-25-22-21(23(26)29)15-5-3-4-6-19(15)32-22/h7-8,11,13,17,27H,3-6,9-10,12H2,1-2H3,(H,24,28).
What are the key properties of N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 457.55 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 55654364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).