N-benzyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide

C23H25N3O2S2 — CID 2699653

IUPACN-benzyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccccc2)nc2sc3c(c2c1=O)CCCCC3
InChIInChI=1S/C23H25N3O2S2/c1-2-13-26-22(28)20-17-11-7-4-8-12-18(17)30-21(20)25-23(26)29-15-19(27)24-14-16-9-5-3-6-10-16/h2-3,5-6,9-10H,1,4,7-8,11-15H2,(H,24,27)
InChIKeyDHAAVIYOZWEZGV-UHFFFAOYSA-N
MW439.61 g/mol
LogP4.32
Rot. Bonds7

About N-benzyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide

N-benzyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide (PubChem CID 2699653) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is N-benzyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
PubChem CID2699653
Molecular FormulaC23H25N3O2S2
Molecular Weight439.61 g/mol
Exact Mass439.14
IUPAC NameN-benzyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccccc2)nc2sc3c(c2c1=O)CCCCC3
InChIInChI=1S/C23H25N3O2S2/c1-2-13-26-22(28)20-17-11-7-4-8-12-18(17)30-21(20)25-23(26)29-15-19(27)24-14-16-9-5-3-6-10-16/h2-3,5-6,9-10H,1,4,7-8,11-15H2,(H,24,27)
InChIKeyDHAAVIYOZWEZGV-UHFFFAOYSA-N
XLogP4.32
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-benzyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1305996
N-[(3-chlorophenyl)methyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 3941366
N-benzyl-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3904593
N-(furan-2-ylmethyl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2886838
(2R)-2-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid
CID 2241073
N-cyclopropyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 2699652
N-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 3965838
2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4303075
N-[(4-fluorophenyl)methyl]-2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 2096334
N-cyclopropyl-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2679974
N'-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide
CID 3597654
2-(2-oxo-2-pyridin-2-ylethyl)sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 130188430

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide (CID 2699653) is N-benzyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)NCc2ccccc2)nc2sc3c(c2c1=O)CCCCC3.
What is the InChIKey of N-benzyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
The InChIKey is DHAAVIYOZWEZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S2/c1-2-13-26-22(28)20-17-11-7-4-8-12-18(17)30-21(20)25-23(26)29-15-19(27)24-14-16-9-5-3-6-10-16/h2-3,5-6,9-10H,1,4,7-8,11-15H2,(H,24,27).
What are the key properties of N-benzyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
N-benzyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide has a molecular weight of 439.61 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 2699653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).