2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(thiophen-2-ylmethylideneamino)acetamide

C18H18N4O2S2 — CID 4150592

IUPAC2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(thiophen-2-ylmethylideneamino)acetamide
SMILESCC1CCc2c(sc3ncn(CC(=O)NN=Cc4cccs4)c(=O)c23)C1
InChIInChI=1S/C18H18N4O2S2/c1-11-4-5-13-14(7-11)26-17-16(13)18(24)22(10-19-17)9-15(23)21-20-8-12-3-2-6-25-12/h2-3,6,8,10-11H,4-5,7,9H2,1H3,(H,21,23)
InChIKeyNAJHPBISLHDWPY-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.79
Rot. Bonds4

About 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(thiophen-2-ylmethylideneamino)acetamide

2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(thiophen-2-ylmethylideneamino)acetamide (PubChem CID 4150592) has the molecular formula C18H18N4O2S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(thiophen-2-ylmethylideneamino)acetamide.

Molecular Properties

Compound Name2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(thiophen-2-ylmethylideneamino)acetamide
PubChem CID4150592
Molecular FormulaC18H18N4O2S2
Molecular Weight386.50 g/mol
Exact Mass386.09
IUPAC Name2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(thiophen-2-ylmethylideneamino)acetamide
SMILESCC1CCc2c(sc3ncn(CC(=O)NN=Cc4cccs4)c(=O)c23)C1
InChIInChI=1S/C18H18N4O2S2/c1-11-4-5-13-14(7-11)26-17-16(13)18(24)22(10-19-17)9-15(23)21-20-8-12-3-2-6-25-12/h2-3,6,8,10-11H,4-5,7,9H2,1H3,(H,21,23)
InChIKeyNAJHPBISLHDWPY-UHFFFAOYSA-N
XLogP2.79
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 135676594
2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 6976003
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(pyridin-2-ylmethylideneamino)acetamide
CID 2790941
2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(pyridin-2-ylmethylideneamino)acetamide
CID 1187504
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-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 6283890
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4150476
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 135750520
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-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4150480
2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1078148
N-(2-ethylphenyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 3151773

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(thiophen-2-ylmethylideneamino)acetamide?
The IUPAC name of 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(thiophen-2-ylmethylideneamino)acetamide (CID 4150592) is 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(thiophen-2-ylmethylideneamino)acetamide.
What is the SMILES notation for 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(thiophen-2-ylmethylideneamino)acetamide?
The canonical SMILES for 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(thiophen-2-ylmethylideneamino)acetamide is CC1CCc2c(sc3ncn(CC(=O)NN=Cc4cccs4)c(=O)c23)C1.
What is the InChIKey of 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(thiophen-2-ylmethylideneamino)acetamide?
The InChIKey is NAJHPBISLHDWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S2/c1-11-4-5-13-14(7-11)26-17-16(13)18(24)22(10-19-17)9-15(23)21-20-8-12-3-2-6-25-12/h2-3,6,8,10-11H,4-5,7,9H2,1H3,(H,21,23).
What are the key properties of 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(thiophen-2-ylmethylideneamino)acetamide?
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(thiophen-2-ylmethylideneamino)acetamide has a molecular weight of 386.50 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(thiophen-2-ylmethylideneamino)acetamide is sourced from PubChem (CID 4150592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).