6-hydroxy-5-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-1H-pyrimidine-2,4-dione

C21H19N3O4S — CID 135847275

IUPAC6-hydroxy-5-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-1H-pyrimidine-2,4-dione
SMILESCc1ccc(C(=O)c2c(/N=C/c3c(O)[nH]c(=O)[nH]c3=O)sc3c2CCCC3)cc1
InChIInChI=1S/C21H19N3O4S/c1-11-6-8-12(9-7-11)17(25)16-13-4-2-3-5-15(13)29-20(16)22-10-14-18(26)23-21(28)24-19(14)27/h6-10H,2-5H2,1H3,(H3,23,24,26,27,28)/b22-10+
InChIKeyWMFOSRLRTURNDP-LSHDLFTRSA-N
MW409.47 g/mol
LogP3.00
Rot. Bonds4

About 6-hydroxy-5-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-1H-pyrimidine-2,4-dione

6-hydroxy-5-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-1H-pyrimidine-2,4-dione (PubChem CID 135847275) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 6-hydroxy-5-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-1H-pyrimidine-2,4-dione
PubChem CID135847275
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name6-hydroxy-5-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-1H-pyrimidine-2,4-dione
SMILESCc1ccc(C(=O)c2c(/N=C/c3c(O)[nH]c(=O)[nH]c3=O)sc3c2CCCC3)cc1
InChIInChI=1S/C21H19N3O4S/c1-11-6-8-12(9-7-11)17(25)16-13-4-2-3-5-15(13)29-20(16)22-10-14-18(26)23-21(28)24-19(14)27/h6-10H,2-5H2,1H3,(H3,23,24,26,27,28)/b22-10+
InChIKeyWMFOSRLRTURNDP-LSHDLFTRSA-N
XLogP3.00
TPSA115.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4529250
ethyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3757785
3-hydroxy-4-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-(4-propan-2-ylphenyl)isoquinolin-1-one
CID 135608157
ethyl 2-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135437534
ethyl 2-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3308134
methyl 2-[(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3874597
4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate
CID 2303609
N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4268152
2-[(E)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 135635189
N-(2,5-dimethylphenyl)-2-[(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 137047378
(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-(4-methylphenyl)methanone
CID 860207
ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135488524

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-1H-pyrimidine-2,4-dione (CID 135847275) is 6-hydroxy-5-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-1H-pyrimidine-2,4-dione is Cc1ccc(C(=O)c2c(/N=C/c3c(O)[nH]c(=O)[nH]c3=O)sc3c2CCCC3)cc1.
What is the InChIKey of 6-hydroxy-5-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is WMFOSRLRTURNDP-LSHDLFTRSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-11-6-8-12(9-7-11)17(25)16-13-4-2-3-5-15(13)29-20(16)22-10-14-18(26)23-21(28)24-19(14)27/h6-10H,2-5H2,1H3,(H3,23,24,26,27,28)/b22-10+.
What are the key properties of 6-hydroxy-5-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-1H-pyrimidine-2,4-dione?
6-hydroxy-5-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 409.47 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 135847275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).