[2-(4-methylanilino)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone

C23H21N3O4S — CID 155564962

IUPAC[2-(4-methylanilino)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2nc(Nc3ccc(C)cc3)nc3ccsc23)cc(OC)c1OC
InChIInChI=1S/C23H21N3O4S/c1-13-5-7-15(8-6-13)24-23-25-16-9-10-31-22(16)19(26-23)20(27)14-11-17(28-2)21(30-4)18(12-14)29-3/h5-12H,1-4H3,(H,24,25,26)
InChIKeyALPJYMMLWUJRFV-UHFFFAOYSA-N
MW435.51 g/mol
LogP5.00
Rot. Bonds7

About [2-(4-methylanilino)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone

[2-(4-methylanilino)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 155564962) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is [2-(4-methylanilino)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(4-methylanilino)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID155564962
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name[2-(4-methylanilino)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2nc(Nc3ccc(C)cc3)nc3ccsc23)cc(OC)c1OC
InChIInChI=1S/C23H21N3O4S/c1-13-5-7-15(8-6-13)24-23-25-16-9-10-31-22(16)19(26-23)20(27)14-11-17(28-2)21(30-4)18(12-14)29-3/h5-12H,1-4H3,(H,24,25,26)
InChIKeyALPJYMMLWUJRFV-UHFFFAOYSA-N
XLogP5.00
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [2-(4-methylanilino)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 155564962) is [2-(4-methylanilino)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [2-(4-methylanilino)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [2-(4-methylanilino)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2nc(Nc3ccc(C)cc3)nc3ccsc23)cc(OC)c1OC.
What is the InChIKey of [2-(4-methylanilino)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is ALPJYMMLWUJRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-13-5-7-15(8-6-13)24-23-25-16-9-10-31-22(16)19(26-23)20(27)14-11-17(28-2)21(30-4)18(12-14)29-3/h5-12H,1-4H3,(H,24,25,26).
What are the key properties of [2-(4-methylanilino)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone?
[2-(4-methylanilino)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 435.51 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 155564962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).