2-[[11-benzyl-4-(4-ethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide

C32H29ClN4O3S2 — CID 18849495

IUPAC2-[[11-benzyl-4-(4-ethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3sc4c(c3c2=O)CCN(Cc2ccccc2)C4)cc1
InChIInChI=1S/C32H29ClN4O3S2/c1-2-40-25-14-12-24(13-15-25)37-31(39)29-26-16-17-36(18-21-6-4-3-5-7-21)19-27(26)42-30(29)35-32(37)41-20-28(38)34-23-10-8-22(33)9-11-23/h3-15H,2,16-20H2,1H3,(H,34,38)
InChIKeyQSPRNMJFFYCEKQ-UHFFFAOYSA-N
MW617.20 g/mol
LogP6.79
Rot. Bonds9

About 2-[[11-benzyl-4-(4-ethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide

2-[[11-benzyl-4-(4-ethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (PubChem CID 18849495) has the molecular formula C32H29ClN4O3S2 and a molecular weight of 617.20 g/mol. Its IUPAC name is 2-[[11-benzyl-4-(4-ethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[11-benzyl-4-(4-ethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
PubChem CID18849495
Molecular FormulaC32H29ClN4O3S2
Molecular Weight617.20 g/mol
Exact Mass616.14
IUPAC Name2-[[11-benzyl-4-(4-ethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3sc4c(c3c2=O)CCN(Cc2ccccc2)C4)cc1
InChIInChI=1S/C32H29ClN4O3S2/c1-2-40-25-14-12-24(13-15-25)37-31(39)29-26-16-17-36(18-21-6-4-3-5-7-21)19-27(26)42-30(29)35-32(37)41-20-28(38)34-23-10-8-22(33)9-11-23/h3-15H,2,16-20H2,1H3,(H,34,38)
InChIKeyQSPRNMJFFYCEKQ-UHFFFAOYSA-N
XLogP6.79
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.20
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[11-benzyl-4-(4-ethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide with MolForge

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Related Compounds

2-[[11-benzyl-4-(4-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 18849463
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 18849645
2-[[11-benzyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 18849440
N-(4-chlorophenyl)-2-[(11-methyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 18849311
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 3487178
N-(4-ethoxyphenyl)-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2069365
N-(4-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 18849681
N-(4-methylphenyl)-2-[[4-(4-methylphenyl)-3-oxo-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 1415525
11-benzyl-4-(4-ethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849511
2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 50799609
ethyl 4-[[2-[[4-(4-ethoxyphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]amino]benzoate
CID 18849789
2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-phenylacetamide
CID 1215019

Frequently Asked Questions

What is the IUPAC name of 2-[[11-benzyl-4-(4-ethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[[11-benzyl-4-(4-ethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (CID 18849495) is 2-[[11-benzyl-4-(4-ethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[11-benzyl-4-(4-ethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[[11-benzyl-4-(4-ethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3sc4c(c3c2=O)CCN(Cc2ccccc2)C4)cc1.
What is the InChIKey of 2-[[11-benzyl-4-(4-ethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
The InChIKey is QSPRNMJFFYCEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4O3S2/c1-2-40-25-14-12-24(13-15-25)37-31(39)29-26-16-17-36(18-21-6-4-3-5-7-21)19-27(26)42-30(29)35-32(37)41-20-28(38)34-23-10-8-22(33)9-11-23/h3-15H,2,16-20H2,1H3,(H,34,38).
What are the key properties of 2-[[11-benzyl-4-(4-ethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
2-[[11-benzyl-4-(4-ethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide has a molecular weight of 617.20 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-benzyl-4-(4-ethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 18849495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).