N,N-diethyl-4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzamide

C23H26N4O2S2 — CID 112783345

IUPACN,N-diethyl-4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C23H26N4O2S2/c1-3-27(4-2)23(29)15-9-11-16(12-10-15)26-19(28)13-30-21-20-17-7-5-6-8-18(17)31-22(20)25-14-24-21/h9-12,14H,3-8,13H2,1-2H3,(H,26,28)
InChIKeyOVBJAUKWSCZBIC-UHFFFAOYSA-N
MW454.62 g/mol
LogP4.78
Rot. Bonds7

About N,N-diethyl-4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzamide

N,N-diethyl-4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzamide (PubChem CID 112783345) has the molecular formula C23H26N4O2S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is N,N-diethyl-4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzamide
PubChem CID112783345
Molecular FormulaC23H26N4O2S2
Molecular Weight454.62 g/mol
Exact Mass454.15
IUPAC NameN,N-diethyl-4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C23H26N4O2S2/c1-3-27(4-2)23(29)15-9-11-16(12-10-15)26-19(28)13-30-21-20-17-7-5-6-8-18(17)31-22(20)25-14-24-21/h9-12,14H,3-8,13H2,1-2H3,(H,26,28)
InChIKeyOVBJAUKWSCZBIC-UHFFFAOYSA-N
XLogP4.78
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide
CID 2456543
N-(3,4-dichlorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 3538984
N-(3-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 1288110
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-ethyl-1,3,4-thiadiazol-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 3184581
N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7790509
N-[2-(4-fluorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7886182
N-(4-acetylphenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1133352
N-(3-methylbutyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4809962
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
2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide
CID 3137185
N-[(2S)-2-phenylpropyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7886240

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzamide?
The IUPAC name of N,N-diethyl-4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzamide (CID 112783345) is N,N-diethyl-4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzamide?
The canonical SMILES for N,N-diethyl-4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzamide is CCN(CC)C(=O)c1ccc(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of N,N-diethyl-4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzamide?
The InChIKey is OVBJAUKWSCZBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S2/c1-3-27(4-2)23(29)15-9-11-16(12-10-15)26-19(28)13-30-21-20-17-7-5-6-8-18(17)31-22(20)25-14-24-21/h9-12,14H,3-8,13H2,1-2H3,(H,26,28).
What are the key properties of N,N-diethyl-4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzamide?
N,N-diethyl-4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzamide has a molecular weight of 454.62 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzamide is sourced from PubChem (CID 112783345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).