N-ethyl-2-[2-methoxy-4-[(E)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetamide

C22H24N4O4S — CID 55353183

IUPACN-ethyl-2-[2-methoxy-4-[(E)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetamide
SMILESCCNC(=O)COc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1OC
InChIInChI=1S/C22H24N4O4S/c1-3-23-19(27)12-30-16-9-8-14(10-17(16)29-2)11-25-26-13-24-21-20(22(26)28)15-6-4-5-7-18(15)31-21/h8-11,13H,3-7,12H2,1-2H3,(H,23,27)/b25-11+
InChIKeyVCHRTTFRPKSRDD-OPEKNORGSA-N
MW440.53 g/mol
LogP2.74
Rot. Bonds7

About N-ethyl-2-[2-methoxy-4-[(E)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetamide

N-ethyl-2-[2-methoxy-4-[(E)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetamide (PubChem CID 55353183) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-ethyl-2-[2-methoxy-4-[(E)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[2-methoxy-4-[(E)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetamide
PubChem CID55353183
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN-ethyl-2-[2-methoxy-4-[(E)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetamide
SMILESCCNC(=O)COc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1OC
InChIInChI=1S/C22H24N4O4S/c1-3-23-19(27)12-30-16-9-8-14(10-17(16)29-2)11-25-26-13-24-21-20(22(26)28)15-6-4-5-7-18(15)31-21/h8-11,13H,3-7,12H2,1-2H3,(H,23,27)/b25-11+
InChIKeyVCHRTTFRPKSRDD-OPEKNORGSA-N
XLogP2.74
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-methoxy-4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]methyl]benzoate
CID 23733595
2-[2-ethoxy-4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126015282
3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23737597
3-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6898268
N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 4577700
3-[[4-(diethylamino)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2350215
N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 6864165
(2S)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 39079078
(2R)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 6864007
2-[2-[(E)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetic acid
CID 55352987
3-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 124544178
3-[(3-chlorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 719105

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[2-methoxy-4-[(E)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetamide?
The IUPAC name of N-ethyl-2-[2-methoxy-4-[(E)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetamide (CID 55353183) is N-ethyl-2-[2-methoxy-4-[(E)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetamide.
What is the SMILES notation for N-ethyl-2-[2-methoxy-4-[(E)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetamide?
The canonical SMILES for N-ethyl-2-[2-methoxy-4-[(E)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetamide is CCNC(=O)COc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1OC.
What is the InChIKey of N-ethyl-2-[2-methoxy-4-[(E)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetamide?
The InChIKey is VCHRTTFRPKSRDD-OPEKNORGSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-3-23-19(27)12-30-16-9-8-14(10-17(16)29-2)11-25-26-13-24-21-20(22(26)28)15-6-4-5-7-18(15)31-21/h8-11,13H,3-7,12H2,1-2H3,(H,23,27)/b25-11+.
What are the key properties of N-ethyl-2-[2-methoxy-4-[(E)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetamide?
N-ethyl-2-[2-methoxy-4-[(E)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetamide has a molecular weight of 440.53 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[2-methoxy-4-[(E)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetamide is sourced from PubChem (CID 55353183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).