3-[(7-benzyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide

C27H24ClN5O2S2 — CID 155816332

IUPAC3-[(7-benzyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide
SMILESO=C(CCSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4)Nc1ccc(Cl)cc1
InChIInChI=1S/C27H24ClN5O2S2/c28-18-10-12-19(13-11-18)29-22(34)14-15-36-27-31-30-26-32(16-17-6-2-1-3-7-17)24(35)23-20-8-4-5-9-21(20)37-25(23)33(26)27/h1-3,6-7,10-13H,4-5,8-9,14-16H2,(H,29,34)
InChIKeyOAGBEKPJEKCWBA-UHFFFAOYSA-N
MW550.11 g/mol
LogP5.81
Rot. Bonds7

About 3-[(7-benzyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide

3-[(7-benzyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide (PubChem CID 155816332) has the molecular formula C27H24ClN5O2S2 and a molecular weight of 550.11 g/mol. Its IUPAC name is 3-[(7-benzyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name3-[(7-benzyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide
PubChem CID155816332
Molecular FormulaC27H24ClN5O2S2
Molecular Weight550.11 g/mol
Exact Mass549.11
IUPAC Name3-[(7-benzyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide
SMILESO=C(CCSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4)Nc1ccc(Cl)cc1
InChIInChI=1S/C27H24ClN5O2S2/c28-18-10-12-19(13-11-18)29-22(34)14-15-36-27-31-30-26-32(16-17-6-2-1-3-7-17)24(35)23-20-8-4-5-9-21(20)37-25(23)33(26)27/h1-3,6-7,10-13H,4-5,8-9,14-16H2,(H,29,34)
InChIKeyOAGBEKPJEKCWBA-UHFFFAOYSA-N
XLogP5.81
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.11
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(7-benzyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide with MolForge

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Related Compounds

2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 155813784
methyl 2-[[8-oxo-7-(2-phenylethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetate
CID 1418511
3-benzylsulfanyl-7-methyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
CID 1367282
7-benzoyl-3-propylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
CID 35205126
(2R)-2-[(7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]-N-phenylpropanamide
CID 1419670
2-(3-benzyl-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 22423491
methyl 2-[[(12R)-7-benzyl-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetate
CID 25418859
(13R)-7-benzyl-13-tert-butyl-3-(2-methylprop-2-enylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 41022138
3-methyl-7-(2-phenylethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 1299609
N-(4-chlorophenyl)-2-[3-(2-methoxyethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829398
N-(4-chlorophenyl)-2-[11-(3-chlorophenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide
CID 31887400
N-(4-chlorophenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 112783015

Frequently Asked Questions

What is the IUPAC name of 3-[(7-benzyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide?
The IUPAC name of 3-[(7-benzyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide (CID 155816332) is 3-[(7-benzyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide.
What is the SMILES notation for 3-[(7-benzyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide?
The canonical SMILES for 3-[(7-benzyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide is O=C(CCSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-[(7-benzyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide?
The InChIKey is OAGBEKPJEKCWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2S2/c28-18-10-12-19(13-11-18)29-22(34)14-15-36-27-31-30-26-32(16-17-6-2-1-3-7-17)24(35)23-20-8-4-5-9-21(20)37-25(23)33(26)27/h1-3,6-7,10-13H,4-5,8-9,14-16H2,(H,29,34).
What are the key properties of 3-[(7-benzyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide?
3-[(7-benzyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide has a molecular weight of 550.11 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-benzyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide is sourced from PubChem (CID 155816332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).