methyl 2-[(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H21N3O5S — CID 3874597

IUPACmethyl 2-[(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(N=Cc2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)sc2c1CCCC2
InChIInChI=1S/C22H21N3O5S/c1-30-21(28)17-14-9-5-6-10-16(14)31-19(17)23-11-15-18(26)24-22(29)25(20(15)27)12-13-7-3-2-4-8-13/h2-4,7-8,11,27H,5-6,9-10,12H2,1H3,(H,24,26,29)
InChIKeyRSSLALXFAWQKSV-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.77
Rot. Bonds5

About methyl 2-[(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3874597) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is methyl 2-[(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3874597
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Namemethyl 2-[(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(N=Cc2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)sc2c1CCCC2
InChIInChI=1S/C22H21N3O5S/c1-30-21(28)17-14-9-5-6-10-16(14)31-19(17)23-11-15-18(26)24-22(29)25(20(15)27)12-13-7-3-2-4-8-13/h2-4,7-8,11,27H,5-6,9-10,12H2,1H3,(H,24,26,29)
InChIKeyRSSLALXFAWQKSV-UHFFFAOYSA-N
XLogP2.77
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135579143
methyl 2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 968740
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-[(9-ethylcarbazol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23739315
N-[(E)-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]benzamide
CID 135421017
ethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4529250
2-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3691511
ethyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3757785
2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1221225
methyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate
CID 3928481
6-hydroxy-5-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-1H-pyrimidine-2,4-dione
CID 135847275
2-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3129636

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3874597) is methyl 2-[(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(N=Cc2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)sc2c1CCCC2.
What is the InChIKey of methyl 2-[(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is RSSLALXFAWQKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-30-21(28)17-14-9-5-6-10-16(14)31-19(17)23-11-15-18(26)24-22(29)25(20(15)27)12-13-7-3-2-4-8-13/h2-4,7-8,11,27H,5-6,9-10,12H2,1H3,(H,24,26,29).
What are the key properties of methyl 2-[(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 439.49 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3874597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).