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

C25H31N3O5S — CID 55797903

IUPACN-[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
SMILESCOCCOc1ccc(C(C)NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)cc1OC
InChIInChI=1S/C25H31N3O5S/c1-16(17-8-9-19(20(14-17)32-3)33-13-12-31-2)27-22(29)10-11-28-15-26-24-23(25(28)30)18-6-4-5-7-21(18)34-24/h8-9,14-16H,4-7,10-13H2,1-3H3,(H,27,29)
InChIKeyCBIMDURFHKAZTE-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.64
Rot. Bonds10

About 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

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 (PubChem CID 55797903) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID55797903
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC NameN-[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
SMILESCOCCOc1ccc(C(C)NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)cc1OC
InChIInChI=1S/C25H31N3O5S/c1-16(17-8-9-19(20(14-17)32-3)33-13-12-31-2)27-22(29)10-11-28-15-26-24-23(25(28)30)18-6-4-5-7-21(18)34-24/h8-9,14-16H,4-7,10-13H2,1-3H3,(H,27,29)
InChIKeyCBIMDURFHKAZTE-UHFFFAOYSA-N
XLogP3.64
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCOc1ccc(C(C)NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)cc1OC.
What is the InChIKey of 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?
The InChIKey is CBIMDURFHKAZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-16(17-8-9-19(20(14-17)32-3)33-13-12-31-2)27-22(29)10-11-28-15-26-24-23(25(28)30)18-6-4-5-7-21(18)34-24/h8-9,14-16H,4-7,10-13H2,1-3H3,(H,27,29).
What are the key properties of 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?
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 has a molecular weight of 485.61 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55797903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).