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

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

N-[4-(dimethylamino)phenyl]-2-[2-(3-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 4134212) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[2-(3-methoxyphenyl)-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-[2-(3-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID	4134212
Molecular Formula	C27H28N4O3S
Molecular Weight	488.61 g/mol
Exact Mass	488.19
IUPAC Name	N-[4-(dimethylamino)phenyl]-2-[2-(3-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
SMILES	COc1cccc(-c2nc3sc4c(c3c(=O)n2CC(=O)Nc2ccc(N(C)C)cc2)CCCC4)c1
InChI	InChI=1S/C27H28N4O3S/c1-30(2)19-13-11-18(12-14-19)28-23(32)16-31-25(17-7-6-8-20(15-17)34-3)29-26-24(27(31)33)21-9-4-5-10-22(21)35-26/h6-8,11-15H,4-5,9-10,16H2,1-3H3,(H,28,32)
InChIKey	YFOUERYQUJMRRS-UHFFFAOYSA-N
XLogP	4.72
TPSA	76.46 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[2-(3-methoxyphenyl)-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-[2-(3-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide (CID 4134212) is N-[4-(dimethylamino)phenyl]-2-[2-(3-methoxyphenyl)-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-[2-(3-methoxyphenyl)-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-[2-(3-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide is COc1cccc(-c2nc3sc4c(c3c(=O)n2CC(=O)Nc2ccc(N(C)C)cc2)CCCC4)c1.

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

The InChIKey is YFOUERYQUJMRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-30(2)19-13-11-18(12-14-19)28-23(32)16-31-25(17-7-6-8-20(15-17)34-3)29-26-24(27(31)33)21-9-4-5-10-22(21)35-26/h6-8,11-15H,4-5,9-10,16H2,1-3H3,(H,28,32).

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

N-[4-(dimethylamino)phenyl]-2-[2-(3-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 488.61 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)phenyl]-2-[2-(3-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 4134212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).