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

C46H38N8O6S2 — CID 137213623

IUPAC7-(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
SMILESCOc1cc2c(cc1OC)CCN(C(=O)c1csc3c(=O)[nH]c(-c4ccc(-c5ccc6c(c5)CCN(C(=O)c5csc7c(=O)[nH]c(-c8ccccn8)nc57)CC6)cn4)nc13)CC2
InChIInChI=1S/C46H38N8O6S2/c1-59-35-20-28-12-17-54(18-13-29(28)21-36(35)60-2)46(58)32-24-62-40-38(32)50-42(52-44(40)56)34-9-8-30(22-48-34)26-7-6-25-10-15-53(16-11-27(25)19-26)45(57)31-23-61-39-37(31)49-41(51-43(39)55)33-5-3-4-14-47-33/h3-9,14,19-24H,10-13,15-18H2,1-2H3,(H,49,51,55)(H,50,52,56)
InChIKeyNPJYVRFUYGBKBK-UHFFFAOYSA-N
MW862.99 g/mol
LogP6.57
Rot. Bonds7

About 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

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 (PubChem CID 137213623) has the molecular formula C46H38N8O6S2 and a molecular weight of 862.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID137213623
Molecular FormulaC46H38N8O6S2
Molecular Weight862.99 g/mol
Exact Mass862.24
IUPAC Name7-(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
SMILESCOc1cc2c(cc1OC)CCN(C(=O)c1csc3c(=O)[nH]c(-c4ccc(-c5ccc6c(c5)CCN(C(=O)c5csc7c(=O)[nH]c(-c8ccccn8)nc57)CC6)cn4)nc13)CC2
InChIInChI=1S/C46H38N8O6S2/c1-59-35-20-28-12-17-54(18-13-29(28)21-36(35)60-2)46(58)32-24-62-40-38(32)50-42(52-44(40)56)34-9-8-30(22-48-34)26-7-6-25-10-15-53(16-11-27(25)19-26)45(57)31-23-61-39-37(31)49-41(51-43(39)55)33-5-3-4-14-47-33/h3-9,14,19-24H,10-13,15-18H2,1-2H3,(H,49,51,55)(H,50,52,56)
InChIKeyNPJYVRFUYGBKBK-UHFFFAOYSA-N
XLogP6.57
TPSA176.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.99
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

7-[4-(2-methoxy-4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 162000609
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
7-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429613
7-[2-(2-methoxyphenyl)morpholine-4-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429427
7-[4-(3-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 159869922
7-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429778
2-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]acetaldehyde
CID 137429876
7-[4-(2-fluoro-4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 159908992
3-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]propanal
CID 142506495
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;N-(2-hydroxyethyl)-4-oxo-N-(2-propoxyethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide;N-methyl-4-oxo-2-pyridin-2-yl-N-(2-pyridin-4-ylethyl)-3H-thieno[3,2-d]pyrimidine-7-carboxamide;7-(2-methylphenyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;4-oxo-N-(2-phenylethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide;2-pyridin-2-yl-7-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 157436245
7-[3-(3-chlorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429799
7-[2-(2-fluorophenyl)morpholine-4-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429579

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1OC)CCN(C(=O)c1csc3c(=O)[nH]c(-c4ccc(-c5ccc6c(c5)CCN(C(=O)c5csc7c(=O)[nH]c(-c8ccccn8)nc57)CC6)cn4)nc13)CC2.
What is the InChIKey of 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?
The InChIKey is NPJYVRFUYGBKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N8O6S2/c1-59-35-20-28-12-17-54(18-13-29(28)21-36(35)60-2)46(58)32-24-62-40-38(32)50-42(52-44(40)56)34-9-8-30(22-48-34)26-7-6-25-10-15-53(16-11-27(25)19-26)45(57)31-23-61-39-37(31)49-41(51-43(39)55)33-5-3-4-14-47-33/h3-9,14,19-24H,10-13,15-18H2,1-2H3,(H,49,51,55)(H,50,52,56).
What are the key properties of 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?
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 has a molecular weight of 862.99 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 12 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-[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 is sourced from PubChem (CID 137213623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).