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

C46H40N8O6S2 — CID 145341952

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;2-pyridin-2-yl-7-(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(-c4ccccn4)nc13)CC2.O=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CCc2ccccc2CC1
InChIInChI=1S/C24H22N4O4S.C22H18N4O2S/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;27-21-19-18(24-20(25-21)17-7-3-4-10-23-17)16(13-29-19)22(28)26-11-8-14-5-1-2-6-15(14)9-12-26/h3-5,8,11-13H,6-7,9-10H2,1-2H3,(H,26,27,29);1-7,10,13H,8-9,11-12H2,(H,24,25,27)
InChIKeyZEAFPRHCSOFVOL-UHFFFAOYSA-N
MW865.01 g/mol
LogP6.59
Rot. Bonds6

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;2-pyridin-2-yl-7-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-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;2-pyridin-2-yl-7-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 145341952) has the molecular formula C46H40N8O6S2 and a molecular weight of 865.01 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;2-pyridin-2-yl-7-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-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;2-pyridin-2-yl-7-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID145341952
Molecular FormulaC46H40N8O6S2
Molecular Weight865.01 g/mol
Exact Mass864.25
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;2-pyridin-2-yl-7-(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(-c4ccccn4)nc13)CC2.O=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CCc2ccccc2CC1
InChIInChI=1S/C24H22N4O4S.C22H18N4O2S/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;27-21-19-18(24-20(25-21)17-7-3-4-10-23-17)16(13-29-19)22(28)26-11-8-14-5-1-2-6-15(14)9-12-26/h3-5,8,11-13H,6-7,9-10H2,1-2H3,(H,26,27,29);1-7,10,13H,8-9,11-12H2,(H,24,25,27)
InChIKeyZEAFPRHCSOFVOL-UHFFFAOYSA-N
XLogP6.59
TPSA176.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.01
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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;2-pyridin-2-yl-7-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-({4-oxo-3-[(pyridin-2-YL)methyl]-3H,4H-thieno[3,2-D]pyrimidin-2-YL}sulfanyl)acetamide
CID 4589215
US10940139, Example 02773
CID 137429440
13-(3,4-Dimethoxyphenyl)-4-phenyl-11-pyridin-3-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 155805698
N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]quinoline-3-carboxamide
CID 10886468
N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide
CID 22004496
N-[4-[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide
CID 57095544
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide
CID 91111453
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
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
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
7-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429421
7-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429576

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;2-pyridin-2-yl-7-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-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;2-pyridin-2-yl-7-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 145341952) 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;2-pyridin-2-yl-7-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-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;2-pyridin-2-yl-7-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-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;2-pyridin-2-yl-7-(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(-c4ccccn4)nc13)CC2.O=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CCc2ccccc2CC1.
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;2-pyridin-2-yl-7-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ZEAFPRHCSOFVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S.C22H18N4O2S/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;27-21-19-18(24-20(25-21)17-7-3-4-10-23-17)16(13-29-19)22(28)26-11-8-14-5-1-2-6-15(14)9-12-26/h3-5,8,11-13H,6-7,9-10H2,1-2H3,(H,26,27,29);1-7,10,13H,8-9,11-12H2,(H,24,25,27).
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;2-pyridin-2-yl-7-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-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;2-pyridin-2-yl-7-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 865.01 g/mol, XLogP of 6.59, 6 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-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;2-pyridin-2-yl-7-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 145341952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).