3-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide

About 3-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide

3-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide (PubChem CID 9405577) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 3-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name	3-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide
PubChem CID	9405577
Molecular Formula	C23H27N3O3S
Molecular Weight	425.55 g/mol
Exact Mass	425.18
IUPAC Name	3-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide
SMILES	Cc1ccc(OCCNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)cc1
InChI	InChI=1S/C23H27N3O3S/c1-14-3-6-16(7-4-14)29-12-11-24-20(27)10-9-19-25-22(28)21-17-8-5-15(2)13-18(17)30-23(21)26-19/h3-4,6-7,15H,5,8-13H2,1-2H3,(H,24,27)(H,25,26,28)/t15-/m0/s1
InChIKey	AICMKZQOAMOQLW-HNNXBMFYSA-N
XLogP	3.55
TPSA	84.08 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.55
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide?

The IUPAC name of 3-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide (CID 9405577) is 3-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide.

What is the SMILES notation for 3-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide?

The canonical SMILES for 3-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide is Cc1ccc(OCCNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)cc1.

What is the InChIKey of 3-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide?

The InChIKey is AICMKZQOAMOQLW-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-14-3-6-16(7-4-14)29-12-11-24-20(27)10-9-19-25-22(28)21-17-8-5-15(2)13-18(17)30-23(21)26-19/h3-4,6-7,15H,5,8-13H2,1-2H3,(H,24,27)(H,25,26,28)/t15-/m0/s1.

What are the key properties of 3-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide?

3-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide has a molecular weight of 425.55 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide is sourced from PubChem (CID 9405577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).