9-(2-chlorophenyl)-3-methyl-N-prop-2-enyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide

C22H21ClN6S2 — CID 3076794

IUPAC9-(2-chlorophenyl)-3-methyl-N-prop-2-enyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide
SMILESC=CCNC(=S)N1CCc2c(sc3c2C(c2ccccc2Cl)=NCc2nnc(C)n2-3)C1
InChIInChI=1S/C22H21ClN6S2/c1-3-9-24-22(30)28-10-8-15-17(12-28)31-21-19(15)20(14-6-4-5-7-16(14)23)25-11-18-27-26-13(2)29(18)21/h3-7H,1,8-12H2,2H3,(H,24,30)
InChIKeyDDVKLDJIMVATLW-UHFFFAOYSA-N
MW469.04 g/mol
LogP4.06
Rot. Bonds3

About 9-(2-chlorophenyl)-3-methyl-N-prop-2-enyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide

9-(2-chlorophenyl)-3-methyl-N-prop-2-enyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide (PubChem CID 3076794) has the molecular formula C22H21ClN6S2 and a molecular weight of 469.04 g/mol. Its IUPAC name is 9-(2-chlorophenyl)-3-methyl-N-prop-2-enyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide.

Molecular Properties

Compound Name9-(2-chlorophenyl)-3-methyl-N-prop-2-enyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide
PubChem CID3076794
Molecular FormulaC22H21ClN6S2
Molecular Weight469.04 g/mol
Exact Mass468.10
IUPAC Name9-(2-chlorophenyl)-3-methyl-N-prop-2-enyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide
SMILESC=CCNC(=S)N1CCc2c(sc3c2C(c2ccccc2Cl)=NCc2nnc(C)n2-3)C1
InChIInChI=1S/C22H21ClN6S2/c1-3-9-24-22(30)28-10-8-15-17(12-28)31-21-19(15)20(14-6-4-5-7-16(14)23)25-11-18-27-26-13(2)29(18)21/h3-7H,1,8-12H2,2H3,(H,24,30)
InChIKeyDDVKLDJIMVATLW-UHFFFAOYSA-N
XLogP4.06
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.04
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-(2-chlorophenyl)-3-methyl-N-prop-2-enyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide with MolForge

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Related Compounds

9-(2-chlorophenyl)-3-methyl-N-quinolin-3-yl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide
CID 3076791
pent-3-ynyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate
CID 14994915
1-[9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]-2-thiophen-2-ylsulfanylethanone
CID 14987064
9-(2-chlorophenyl)-3-methyl-N-morpholin-4-ylsulfonyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide
CID 3076800
[3-[(Z)-N-(5-ethoxy-5-oxopentoxy)-C-pyridin-3-ylcarbonimidoyl]phenyl]methyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate
CID 101172436
14-(2-chlorophenyl)-5-ethanethioyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),13-triene-11-thione
CID 135768766
4-benzyl-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14424037
2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]acetamide
CID 3087287
4-[[9-(2-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-3-yl]methyl]phenol
CID 15432910
9-(2-fluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylic acid
CID 163298807
[2-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethanone
CID 12971824
[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-morpholin-4-ylmethanone
CID 3064647

Frequently Asked Questions

What is the IUPAC name of 9-(2-chlorophenyl)-3-methyl-N-prop-2-enyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide?
The IUPAC name of 9-(2-chlorophenyl)-3-methyl-N-prop-2-enyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide (CID 3076794) is 9-(2-chlorophenyl)-3-methyl-N-prop-2-enyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide.
What is the SMILES notation for 9-(2-chlorophenyl)-3-methyl-N-prop-2-enyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide?
The canonical SMILES for 9-(2-chlorophenyl)-3-methyl-N-prop-2-enyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide is C=CCNC(=S)N1CCc2c(sc3c2C(c2ccccc2Cl)=NCc2nnc(C)n2-3)C1.
What is the InChIKey of 9-(2-chlorophenyl)-3-methyl-N-prop-2-enyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide?
The InChIKey is DDVKLDJIMVATLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6S2/c1-3-9-24-22(30)28-10-8-15-17(12-28)31-21-19(15)20(14-6-4-5-7-16(14)23)25-11-18-27-26-13(2)29(18)21/h3-7H,1,8-12H2,2H3,(H,24,30).
What are the key properties of 9-(2-chlorophenyl)-3-methyl-N-prop-2-enyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide?
9-(2-chlorophenyl)-3-methyl-N-prop-2-enyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide has a molecular weight of 469.04 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chlorophenyl)-3-methyl-N-prop-2-enyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide is sourced from PubChem (CID 3076794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).