N-[(4-methoxyphenyl)methylideneamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide

C20H20N4O2S2 — CID 2815045

IUPACN-[(4-methoxyphenyl)methylideneamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
SMILESCOc1ccc(C=NNC(=O)CSc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C20H20N4O2S2/c1-26-14-8-6-13(7-9-14)10-23-24-17(25)11-27-19-18-15-4-2-3-5-16(15)28-20(18)22-12-21-19/h6-10,12H,2-5,11H2,1H3,(H,24,25)
InChIKeyJXQCUDYCLRBITJ-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.82
Rot. Bonds6

About N-[(4-methoxyphenyl)methylideneamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide

N-[(4-methoxyphenyl)methylideneamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide (PubChem CID 2815045) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methylideneamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methylideneamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
PubChem CID2815045
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC NameN-[(4-methoxyphenyl)methylideneamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
SMILESCOc1ccc(C=NNC(=O)CSc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C20H20N4O2S2/c1-26-14-8-6-13(7-9-14)10-23-24-17(25)11-27-19-18-15-4-2-3-5-16(15)28-20(18)22-12-21-19/h6-10,12H,2-5,11H2,1H3,(H,24,25)
InChIKeyJXQCUDYCLRBITJ-UHFFFAOYSA-N
XLogP3.82
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.82
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-[(3-methoxyphenyl)methyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 7558211
N-(3,4-dimethoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 7886986
N-(5-chloro-2-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 995291
N-[(4-ethoxyphenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 5010348
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 5190834
2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide
CID 5183399
(2S)-N-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 1093548
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 3490477
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[[5-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6371276
3,3-dimethyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)butan-2-one
CID 4811977
N,N-diethyl-4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzamide
CID 112783345
N-(2-ethoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4809707

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methylideneamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methylideneamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide (CID 2815045) is N-[(4-methoxyphenyl)methylideneamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methylideneamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methylideneamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide is COc1ccc(C=NNC(=O)CSc2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methylideneamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide?
The InChIKey is JXQCUDYCLRBITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c1-26-14-8-6-13(7-9-14)10-23-24-17(25)11-27-19-18-15-4-2-3-5-16(15)28-20(18)22-12-21-19/h6-10,12H,2-5,11H2,1H3,(H,24,25).
What are the key properties of N-[(4-methoxyphenyl)methylideneamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide?
N-[(4-methoxyphenyl)methylideneamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide has a molecular weight of 412.54 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methylideneamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide is sourced from PubChem (CID 2815045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).