N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide

C28H17N3O4S — CID 55602689

IUPACN-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2cc(-c3ccccc3)sc2c1=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H17N3O4S/c32-24(14-31-15-29-22-13-23(36-27(22)28(31)35)16-6-2-1-3-7-16)30-17-10-11-20-21(12-17)26(34)19-9-5-4-8-18(19)25(20)33/h1-13,15H,14H2,(H,30,32)
InChIKeyGFBZHRUKFWANFY-UHFFFAOYSA-N
MW491.53 g/mol
LogP4.54
Rot. Bonds4

About N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide

N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide (PubChem CID 55602689) has the molecular formula C28H17N3O4S and a molecular weight of 491.53 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide
PubChem CID55602689
Molecular FormulaC28H17N3O4S
Molecular Weight491.53 g/mol
Exact Mass491.09
IUPAC NameN-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2cc(-c3ccccc3)sc2c1=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H17N3O4S/c32-24(14-31-15-29-22-13-23(36-27(22)28(31)35)16-6-2-1-3-7-16)30-17-10-11-20-21(12-17)26(34)19-9-5-4-8-18(19)25(20)33/h1-13,15H,14H2,(H,30,32)
InChIKeyGFBZHRUKFWANFY-UHFFFAOYSA-N
XLogP4.54
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-2-methyl-1-phenylpropyl]-2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide
CID 25479631
N-(4-bromophenyl)-2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 55412333
2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 7636682
N-(2-ethylphenyl)-2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 7636955
2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-methylacetamide
CID 7803603
3-[(2R)-2-hydroxybutyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 39826529
2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 24629730
3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 55496829
N-(3-bromophenyl)-2-(6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833835
N-(4-methylsulfanylphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 24565191
2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(1R)-1-cyclopropylethyl]acetamide
CID 8626048
3-(2-phenoxyethyl)-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 51111918

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide (CID 55602689) is N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide is O=C(Cn1cnc2cc(-c3ccccc3)sc2c1=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide?
The InChIKey is GFBZHRUKFWANFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3O4S/c32-24(14-31-15-29-22-13-23(36-27(22)28(31)35)16-6-2-1-3-7-16)30-17-10-11-20-21(12-17)26(34)19-9-5-4-8-18(19)25(20)33/h1-13,15H,14H2,(H,30,32).
What are the key properties of N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide?
N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide has a molecular weight of 491.53 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 55602689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).