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

C29H19N3O3S2 — CID 98407624

IUPAC(2R)-N-(9,10-dioxoanthracen-2-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESC[C@@H](Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H19N3O3S2/c1-16(36-28-23-14-24(17-7-3-2-4-8-17)37-29(23)31-15-30-28)27(35)32-18-11-12-21-22(13-18)26(34)20-10-6-5-9-19(20)25(21)33/h2-16H,1H3,(H,32,35)/t16-/m1/s1
InChIKeyOVCQLTGJHVHIRG-MRXNPFEDSA-N
MW521.62 g/mol
LogP6.25
Rot. Bonds5

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

(2R)-N-(9,10-dioxoanthracen-2-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide (PubChem CID 98407624) has the molecular formula C29H19N3O3S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is (2R)-N-(9,10-dioxoanthracen-2-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(9,10-dioxoanthracen-2-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
PubChem CID98407624
Molecular FormulaC29H19N3O3S2
Molecular Weight521.62 g/mol
Exact Mass521.09
IUPAC Name(2R)-N-(9,10-dioxoanthracen-2-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESC[C@@H](Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H19N3O3S2/c1-16(36-28-23-14-24(17-7-3-2-4-8-17)37-29(23)31-15-30-28)27(35)32-18-11-12-21-22(13-18)26(34)20-10-6-5-9-19(20)25(21)33/h2-16H,1H3,(H,32,35)/t16-/m1/s1
InChIKeyOVCQLTGJHVHIRG-MRXNPFEDSA-N
XLogP6.25
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 56.25
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

(2S)-N-(4-acetamidophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 27400494
N-(4-bromophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 4675025
2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 3650708
N-(2-chlorophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 4207303
N-(2,5-dimethylphenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 3497069
methyl (2S)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
CID 725204
(2R)-N-cyclopentyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7558284
(2R)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7558288
(2R)-N-(3-cyanothiophen-2-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 41208482
1-(azepan-1-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 46620621
N-(4-fluorophenyl)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 18283834
2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 16541513

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(9,10-dioxoanthracen-2-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-(9,10-dioxoanthracen-2-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide (CID 98407624) is (2R)-N-(9,10-dioxoanthracen-2-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(9,10-dioxoanthracen-2-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-(9,10-dioxoanthracen-2-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide is C[C@@H](Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of (2R)-N-(9,10-dioxoanthracen-2-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The InChIKey is OVCQLTGJHVHIRG-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H19N3O3S2/c1-16(36-28-23-14-24(17-7-3-2-4-8-17)37-29(23)31-15-30-28)27(35)32-18-11-12-21-22(13-18)26(34)20-10-6-5-9-19(20)25(21)33/h2-16H,1H3,(H,32,35)/t16-/m1/s1.
What are the key properties of (2R)-N-(9,10-dioxoanthracen-2-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
(2R)-N-(9,10-dioxoanthracen-2-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide has a molecular weight of 521.62 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(9,10-dioxoanthracen-2-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 98407624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).