7-methoxy-3-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-8-carbaldehyde

C24H20N4O4S — CID 137217274

IUPAC7-methoxy-3-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-8-carbaldehyde
SMILESCOc1cc2c(cc1C=O)CCN(C(=O)c1csc3c(=O)[nH]c(-c4ccccn4)nc13)CC2
InChIInChI=1S/C24H20N4O4S/c1-32-19-11-15-6-9-28(8-5-14(15)10-16(19)12-29)24(31)17-13-33-21-20(17)26-22(27-23(21)30)18-4-2-3-7-25-18/h2-4,7,10-13H,5-6,8-9H2,1H3,(H,26,27,30)
InChIKeyHRUMDIZOWQEPEY-UHFFFAOYSA-N
MW460.52 g/mol
LogP3.11
Rot. Bonds4

About 7-methoxy-3-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-8-carbaldehyde

7-methoxy-3-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-8-carbaldehyde (PubChem CID 137217274) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is 7-methoxy-3-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-8-carbaldehyde.

Molecular Properties

Compound Name7-methoxy-3-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-8-carbaldehyde
PubChem CID137217274
Molecular FormulaC24H20N4O4S
Molecular Weight460.52 g/mol
Exact Mass460.12
IUPAC Name7-methoxy-3-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-8-carbaldehyde
SMILESCOc1cc2c(cc1C=O)CCN(C(=O)c1csc3c(=O)[nH]c(-c4ccccn4)nc13)CC2
InChIInChI=1S/C24H20N4O4S/c1-32-19-11-15-6-9-28(8-5-14(15)10-16(19)12-29)24(31)17-13-33-21-20(17)26-22(27-23(21)30)18-4-2-3-7-25-18/h2-4,7,10-13H,5-6,8-9H2,1H3,(H,26,27,30)
InChIKeyHRUMDIZOWQEPEY-UHFFFAOYSA-N
XLogP3.11
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-8-carbaldehyde?
The IUPAC name of 7-methoxy-3-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-8-carbaldehyde (CID 137217274) is 7-methoxy-3-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-8-carbaldehyde.
What is the SMILES notation for 7-methoxy-3-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-8-carbaldehyde?
The canonical SMILES for 7-methoxy-3-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-8-carbaldehyde is COc1cc2c(cc1C=O)CCN(C(=O)c1csc3c(=O)[nH]c(-c4ccccn4)nc13)CC2.
What is the InChIKey of 7-methoxy-3-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-8-carbaldehyde?
The InChIKey is HRUMDIZOWQEPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S/c1-32-19-11-15-6-9-28(8-5-14(15)10-16(19)12-29)24(31)17-13-33-21-20(17)26-22(27-23(21)30)18-4-2-3-7-25-18/h2-4,7,10-13H,5-6,8-9H2,1H3,(H,26,27,30).
What are the key properties of 7-methoxy-3-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-8-carbaldehyde?
7-methoxy-3-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-8-carbaldehyde has a molecular weight of 460.52 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-8-carbaldehyde is sourced from PubChem (CID 137217274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).