1-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-3-[(1-methylimidazol-4-yl)methyl]urea

C26H31N5O3S — CID 68776656

IUPAC1-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-3-[(1-methylimidazol-4-yl)methyl]urea
SMILESCn1cnc(CNC(=O)Nc2cccc(-c3c(N4CCOCC4)sc4c3CC(C)(C)CC4=O)c2)c1
InChIInChI=1S/C26H31N5O3S/c1-26(2)12-20-22(24(31-7-9-34-10-8-31)35-23(20)21(32)13-26)17-5-4-6-18(11-17)29-25(33)27-14-19-15-30(3)16-28-19/h4-6,11,15-16H,7-10,12-14H2,1-3H3,(H2,27,29,33)
InChIKeyIOVGBQNRXBZGJT-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.46
Rot. Bonds5

About 1-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-3-[(1-methylimidazol-4-yl)methyl]urea

1-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-3-[(1-methylimidazol-4-yl)methyl]urea (PubChem CID 68776656) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 1-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-3-[(1-methylimidazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-3-[(1-methylimidazol-4-yl)methyl]urea
PubChem CID68776656
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Name1-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-3-[(1-methylimidazol-4-yl)methyl]urea
SMILESCn1cnc(CNC(=O)Nc2cccc(-c3c(N4CCOCC4)sc4c3CC(C)(C)CC4=O)c2)c1
InChIInChI=1S/C26H31N5O3S/c1-26(2)12-20-22(24(31-7-9-34-10-8-31)35-23(20)21(32)13-26)17-5-4-6-18(11-17)29-25(33)27-14-19-15-30(3)16-28-19/h4-6,11,15-16H,7-10,12-14H2,1-3H3,(H2,27,29,33)
InChIKeyIOVGBQNRXBZGJT-UHFFFAOYSA-N
XLogP4.46
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-3-[(1-methylimidazol-4-yl)methyl]urea with MolForge

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Launch Full Analysis

Related Compounds

N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]benzamide
CID 68775573
1-[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]-3-piperidin-4-ylurea
CID 68776619
3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-N-ethylbenzamide
CID 68777775
5,5-dimethyl-3-[3-[(5-methylfuran-2-yl)methylamino]phenyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
CID 68774661
N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-1H-indole-3-carboxamide
CID 68778393
N-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]acetamide
CID 68776372
3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 68779022
5,5-dimethyl-2-morpholin-4-yl-3-(3-phenylmethoxyphenyl)-4,6-dihydro-1-benzothiophen-7-one
CID 68775972
5,5-dimethyl-3-[2-(3-methylphenyl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
CID 68776609
5,5-dimethyl-2-morpholin-4-yl-3-(5-phenyl-3-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one
CID 24830826
5,5-dimethyl-2-morpholin-4-yl-3-[2-[3-(piperidine-1-carbonyl)phenyl]-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one
CID 68774667
N-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]methanesulfonamide
CID 68777437

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-3-[(1-methylimidazol-4-yl)methyl]urea?
The IUPAC name of 1-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-3-[(1-methylimidazol-4-yl)methyl]urea (CID 68776656) is 1-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-3-[(1-methylimidazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-3-[(1-methylimidazol-4-yl)methyl]urea?
The canonical SMILES for 1-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-3-[(1-methylimidazol-4-yl)methyl]urea is Cn1cnc(CNC(=O)Nc2cccc(-c3c(N4CCOCC4)sc4c3CC(C)(C)CC4=O)c2)c1.
What is the InChIKey of 1-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-3-[(1-methylimidazol-4-yl)methyl]urea?
The InChIKey is IOVGBQNRXBZGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-26(2)12-20-22(24(31-7-9-34-10-8-31)35-23(20)21(32)13-26)17-5-4-6-18(11-17)29-25(33)27-14-19-15-30(3)16-28-19/h4-6,11,15-16H,7-10,12-14H2,1-3H3,(H2,27,29,33).
What are the key properties of 1-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-3-[(1-methylimidazol-4-yl)methyl]urea?
1-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-3-[(1-methylimidazol-4-yl)methyl]urea has a molecular weight of 493.63 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-3-[(1-methylimidazol-4-yl)methyl]urea is sourced from PubChem (CID 68776656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).