N-(3-chlorophenyl)-2-[[11-ethyl-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]acetamide

C26H25ClN4O2S2 — CID 18849573

IUPACN-(3-chlorophenyl)-2-[[11-ethyl-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]acetamide
SMILESCCN1CCc2c(sc3nc(SCC(=O)Nc4cccc(Cl)c4)n(-c4ccc(C)cc4)c(=O)c23)C1
InChIInChI=1S/C26H25ClN4O2S2/c1-3-30-12-11-20-21(14-30)35-24-23(20)25(33)31(19-9-7-16(2)8-10-19)26(29-24)34-15-22(32)28-18-6-4-5-17(27)13-18/h4-10,13H,3,11-12,14-15H2,1-2H3,(H,28,32)
InChIKeyVHBWIIGOWMQPAY-UHFFFAOYSA-N
MW525.10 g/mol
LogP5.52
Rot. Bonds6

About N-(3-chlorophenyl)-2-[[11-ethyl-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]acetamide

N-(3-chlorophenyl)-2-[[11-ethyl-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]acetamide (PubChem CID 18849573) has the molecular formula C26H25ClN4O2S2 and a molecular weight of 525.10 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[11-ethyl-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]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[[11-ethyl-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]acetamide
PubChem CID18849573
Molecular FormulaC26H25ClN4O2S2
Molecular Weight525.10 g/mol
Exact Mass524.11
IUPAC NameN-(3-chlorophenyl)-2-[[11-ethyl-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]acetamide
SMILESCCN1CCc2c(sc3nc(SCC(=O)Nc4cccc(Cl)c4)n(-c4ccc(C)cc4)c(=O)c23)C1
InChIInChI=1S/C26H25ClN4O2S2/c1-3-30-12-11-20-21(14-30)35-24-23(20)25(33)31(19-9-7-16(2)8-10-19)26(29-24)34-15-22(32)28-18-6-4-5-17(27)13-18/h4-10,13H,3,11-12,14-15H2,1-2H3,(H,28,32)
InChIKeyVHBWIIGOWMQPAY-UHFFFAOYSA-N
XLogP5.52
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.10
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-chlorophenyl)-2-[[11-ethyl-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]acetamide with MolForge

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Related Compounds

N-(3-chlorophenyl)-2-[[11-methyl-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]acetamide
CID 18849341
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
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-(3-chlorophenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3135511
N-(3-bromophenyl)-2-[[4-(4-methylphenyl)-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]acetamide
CID 18849717
11-ethyl-4-(4-methylphenyl)-5-propylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849596
2-[[4-(4-methylphenyl)-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]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18849722
2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 18849358
2-[(11-benzyl-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]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18849417
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
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

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[11-ethyl-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]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[[11-ethyl-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]acetamide (CID 18849573) is N-(3-chlorophenyl)-2-[[11-ethyl-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]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[[11-ethyl-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]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[[11-ethyl-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]acetamide is CCN1CCc2c(sc3nc(SCC(=O)Nc4cccc(Cl)c4)n(-c4ccc(C)cc4)c(=O)c23)C1.
What is the InChIKey of N-(3-chlorophenyl)-2-[[11-ethyl-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]acetamide?
The InChIKey is VHBWIIGOWMQPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2S2/c1-3-30-12-11-20-21(14-30)35-24-23(20)25(33)31(19-9-7-16(2)8-10-19)26(29-24)34-15-22(32)28-18-6-4-5-17(27)13-18/h4-10,13H,3,11-12,14-15H2,1-2H3,(H,28,32).
What are the key properties of N-(3-chlorophenyl)-2-[[11-ethyl-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]acetamide?
N-(3-chlorophenyl)-2-[[11-ethyl-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]acetamide has a molecular weight of 525.10 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[[11-ethyl-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]acetamide is sourced from PubChem (CID 18849573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).