N-[4-(dimethylamino)phenyl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

C22H22N4O2S2 — CID 71600973

IUPACN-[4-(dimethylamino)phenyl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCN(C)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)cc1
InChIInChI=1S/C22H22N4O2S2/c1-25(2)16-10-8-15(9-11-16)23-19(27)14-30-22-24-18-12-13-29-20(18)21(28)26(22)17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,23,27)
InChIKeyORUVZGDQYITBLR-UHFFFAOYSA-N
MW438.58 g/mol
LogP3.68
Rot. Bonds6

About N-[4-(dimethylamino)phenyl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[4-(dimethylamino)phenyl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 71600973) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID71600973
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC NameN-[4-(dimethylamino)phenyl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCN(C)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)cc1
InChIInChI=1S/C22H22N4O2S2/c1-25(2)16-10-8-15(9-11-16)23-19(27)14-30-22-24-18-12-13-29-20(18)21(28)26(22)17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,23,27)
InChIKeyORUVZGDQYITBLR-UHFFFAOYSA-N
XLogP3.68
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 71600973) is N-[4-(dimethylamino)phenyl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is CN(C)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is ORUVZGDQYITBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-25(2)16-10-8-15(9-11-16)23-19(27)14-30-22-24-18-12-13-29-20(18)21(28)26(22)17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,23,27).
What are the key properties of N-[4-(dimethylamino)phenyl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-[4-(dimethylamino)phenyl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 438.58 g/mol, XLogP of 3.68, 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-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 71600973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).