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

C23H28N4O2S — CID 27018834

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

N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 27018834) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
• PubChem CID: 27018834
• Molecular Formula: C23H28N4O2S
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.19
• IUPAC Name: N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
• SMILES: CN(C)[C@@H](CNC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)c1ccccc1
• InChI: InChI=1S/C23H28N4O2S/c1-26(2)18(16-8-4-3-5-9-16)14-24-20(28)12-13-27-15-25-22-21(23(27)29)17-10-6-7-11-19(17)30-22/h3-5,8-9,15,18H,6-7,10-14H2,1-2H3,(H,24,28)/t18-/m0/s1
• InChIKey: RWJILXURNBFVJT-SFHVURJKSA-N
• XLogP: 3.15
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?

The IUPAC name of 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) is N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

What is the SMILES notation for N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?

The canonical SMILES for N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is CN(C)[C@@H](CNC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)c1ccccc1.

What is the InChIKey of N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?

The InChIKey is RWJILXURNBFVJT-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-26(2)18(16-8-4-3-5-9-16)14-24-20(28)12-13-27-15-25-22-21(23(27)29)17-10-6-7-11-19(17)30-22/h3-5,8-9,15,18H,6-7,10-14H2,1-2H3,(H,24,28)/t18-/m0/s1.

What are the key properties of N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?

N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 424.57 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 27018834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).