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

C19H20N4O4S — CID 137223363

IUPAC2-amino-7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc2c(cc1OC)CCN(C(=O)c1csc3c(=O)[nH]c(N)nc13)CC2
InChIInChI=1S/C19H20N4O4S/c1-26-13-7-10-3-5-23(6-4-11(10)8-14(13)27-2)18(25)12-9-28-16-15(12)21-19(20)22-17(16)24/h7-9H,3-6H2,1-2H3,(H3,20,21,22,24)
InChIKeyPJAIBNMKIPFSLD-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.83
Rot. Bonds3

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

2-amino-7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137223363) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-amino-7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137223363
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name2-amino-7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc2c(cc1OC)CCN(C(=O)c1csc3c(=O)[nH]c(N)nc13)CC2
InChIInChI=1S/C19H20N4O4S/c1-26-13-7-10-3-5-23(6-4-11(10)8-14(13)27-2)18(25)12-9-28-16-15(12)21-19(20)22-17(16)24/h7-9H,3-6H2,1-2H3,(H3,20,21,22,24)
InChIKeyPJAIBNMKIPFSLD-UHFFFAOYSA-N
XLogP1.83
TPSA110.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-[5-[3-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137213623
N-[1-(2-amino-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]acetamide
CID 137223293
7-[4-(2-methoxy-4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 162000609
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone
CID 56819339
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(4-methyl-1,3-thiazol-5-yl)methanone
CID 56819367
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone
CID 127777972
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrazol-5-yl)methanone
CID 56819364
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one
CID 47017393
(3-aminopyrazin-2-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 38209894
7-[2-(2-methoxyphenyl)morpholine-4-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429427
1,3-benzothiazol-7-yl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 156583808
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylthiophen-2-yl)methanone
CID 110855245

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-amino-7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 137223363) is 2-amino-7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one is COc1cc2c(cc1OC)CCN(C(=O)c1csc3c(=O)[nH]c(N)nc13)CC2.
What is the InChIKey of 2-amino-7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is PJAIBNMKIPFSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-26-13-7-10-3-5-23(6-4-11(10)8-14(13)27-2)18(25)12-9-28-16-15(12)21-19(20)22-17(16)24/h7-9H,3-6H2,1-2H3,(H3,20,21,22,24).
What are the key properties of 2-amino-7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one?
2-amino-7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 400.46 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137223363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).