7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one

C24H22N4O4S — CID 137223318

IUPAC7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc2c(cc1OC)CCN(C(=O)c1csc3c(=O)[nH]c(-c4ccccn4)nc13)CC2
InChIInChI=1S/C24H22N4O4S/c1-31-18-11-14-6-9-28(10-7-15(14)12-19(18)32-2)24(30)16-13-33-21-20(16)26-22(27-23(21)29)17-5-3-4-8-25-17/h3-5,8,11-13H,6-7,9-10H2,1-2H3,(H,26,27,29)
InChIKeyBKRXXECSOCMFDD-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.30
Rot. Bonds4

About 7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one

7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137223318) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137223318
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc2c(cc1OC)CCN(C(=O)c1csc3c(=O)[nH]c(-c4ccccn4)nc13)CC2
InChIInChI=1S/C24H22N4O4S/c1-31-18-11-14-6-9-28(10-7-15(14)12-19(18)32-2)24(30)16-13-33-21-20(16)26-22(27-23(21)29)17-5-3-4-8-25-17/h3-5,8,11-13H,6-7,9-10H2,1-2H3,(H,26,27,29)
InChIKeyBKRXXECSOCMFDD-UHFFFAOYSA-N
XLogP3.30
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (CID 137223318) is 7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is COc1cc2c(cc1OC)CCN(C(=O)c1csc3c(=O)[nH]c(-c4ccccn4)nc13)CC2.
What is the InChIKey of 7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is BKRXXECSOCMFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-31-18-11-14-6-9-28(10-7-15(14)12-19(18)32-2)24(30)16-13-33-21-20(16)26-22(27-23(21)29)17-5-3-4-8-25-17/h3-5,8,11-13H,6-7,9-10H2,1-2H3,(H,26,27,29).
What are the key properties of 7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 462.53 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137223318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).