N-[4-(dimethylamino)phenyl]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide

About N-[4-(dimethylamino)phenyl]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide

N-[4-(dimethylamino)phenyl]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 1412178) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound Name	N-[4-(dimethylamino)phenyl]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID	1412178
Molecular Formula	C21H24N4O2S
Molecular Weight	396.52 g/mol
Exact Mass	396.16
IUPAC Name	N-[4-(dimethylamino)phenyl]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
SMILES	C[C@H]1CCc2c(sc3ncn(CC(=O)Nc4ccc(N(C)C)cc4)c(=O)c23)C1
InChI	InChI=1S/C21H24N4O2S/c1-13-4-9-16-17(10-13)28-20-19(16)21(27)25(12-22-20)11-18(26)23-14-5-7-15(8-6-14)24(2)3/h5-8,12-13H,4,9-11H2,1-3H3,(H,23,26)/t13-/m0/s1
InChIKey	FZBPEFLSNTYONT-ZDUSSCGKSA-N
XLogP	3.29
TPSA	67.23 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.52
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide (CID 1412178) is N-[4-(dimethylamino)phenyl]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide.

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

The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide is C[C@H]1CCc2c(sc3ncn(CC(=O)Nc4ccc(N(C)C)cc4)c(=O)c23)C1.

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

The InChIKey is FZBPEFLSNTYONT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-13-4-9-16-17(10-13)28-20-19(16)21(27)25(12-22-20)11-18(26)23-14-5-7-15(8-6-14)24(2)3/h5-8,12-13H,4,9-11H2,1-3H3,(H,23,26)/t13-/m0/s1.

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

N-[4-(dimethylamino)phenyl]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 396.52 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)phenyl]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 1412178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).