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

C23H26N4O4S — CID 6864165

IUPACN-[(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
SMILESCOc1cc(/C=N/NC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)ccc1OC(C)C
InChIInChI=1S/C23H26N4O4S/c1-14(2)31-17-9-8-15(10-18(17)30-3)11-25-26-20(28)12-27-13-24-22-21(23(27)29)16-6-4-5-7-19(16)32-22/h8-11,13-14H,4-7,12H2,1-3H3,(H,26,28)/b25-11+
InChIKeyOLIWNTUYPBECDU-OPEKNORGSA-N
MW454.55 g/mol
LogP3.28
Rot. Bonds7

About 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

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 (PubChem CID 6864165) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID6864165
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC NameN-[(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
SMILESCOc1cc(/C=N/NC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)ccc1OC(C)C
InChIInChI=1S/C23H26N4O4S/c1-14(2)31-17-9-8-15(10-18(17)30-3)11-25-26-20(28)12-27-13-24-22-21(23(27)29)16-6-4-5-7-19(16)32-22/h8-11,13-14H,4-7,12H2,1-3H3,(H,26,28)/b25-11+
InChIKeyOLIWNTUYPBECDU-OPEKNORGSA-N
XLogP3.28
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 5451445
N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 5451883
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 5436536
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 1193604
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 1193608
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(pyridin-4-ylmethylideneamino)acetamide
CID 4766675
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
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 3262369
(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
(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
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 6864162
N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
CID 46300784

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/C=N/NC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)ccc1OC(C)C.
What is the InChIKey of 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?
The InChIKey is OLIWNTUYPBECDU-OPEKNORGSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-14(2)31-17-9-8-15(10-18(17)30-3)11-25-26-20(28)12-27-13-24-22-21(23(27)29)16-6-4-5-7-19(16)32-22/h8-11,13-14H,4-7,12H2,1-3H3,(H,26,28)/b25-11+.
What are the key properties of 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?
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 has a molecular weight of 454.55 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6864165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).