6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide

C21H15Cl2N5OS3 — CID 59854909

IUPAC6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESNC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CN(C(=S)Nc1cc(Cl)cc(Cl)c1)C3
InChIInChI=1S/C21H15Cl2N5OS3/c22-9-4-10(23)6-11(5-9)26-21(30)28-7-12-13(8-28)27-20-16(15(12)14-2-1-3-31-14)17(24)18(32-20)19(25)29/h1-6H,7-8,24H2,(H2,25,29)(H,26,30)
InChIKeyXXEKXVUBYRYIPA-UHFFFAOYSA-N
MW520.49 g/mol
LogP5.73
Rot. Bonds3

About 6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide

6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (PubChem CID 59854909) has the molecular formula C21H15Cl2N5OS3 and a molecular weight of 520.49 g/mol. Its IUPAC name is 6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
PubChem CID59854909
Molecular FormulaC21H15Cl2N5OS3
Molecular Weight520.49 g/mol
Exact Mass518.98
IUPAC Name6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESNC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CN(C(=S)Nc1cc(Cl)cc(Cl)c1)C3
InChIInChI=1S/C21H15Cl2N5OS3/c22-9-4-10(23)6-11(5-9)26-21(30)28-7-12-13(8-28)27-20-16(15(12)14-2-1-3-31-14)17(24)18(32-20)19(25)29/h1-6H,7-8,24H2,(H2,25,29)(H,26,30)
InChIKeyXXEKXVUBYRYIPA-UHFFFAOYSA-N
XLogP5.73
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(3,5-dichlorophenyl)-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 4182690
6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-5-carboxamide
CID 89211897
6-amino-11-[ethyl(morpholin-4-yl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
CID 87624255
6-amino-11-(pyridin-3-ylmethyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
CID 25205789
3-amino-N-(4-chlorophenyl)-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 5209201
3-amino-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 59854867
1-(3-amino-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl)ethanone
CID 11988170
6-amino-8-thiophen-2-yl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxylic acid
CID 178081756
3-amino-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;9-thiophen-2-yl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraene-13,15-dione
CID 159638499
3-amino-N-(2-methylphenyl)-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 3373769
(3-amino-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 56694415
3-amino-6-cyclopropyl-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 741687

Frequently Asked Questions

What is the IUPAC name of 6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The IUPAC name of 6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (CID 59854909) is 6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CN(C(=S)Nc1cc(Cl)cc(Cl)c1)C3.
What is the InChIKey of 6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The InChIKey is XXEKXVUBYRYIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5OS3/c22-9-4-10(23)6-11(5-9)26-21(30)28-7-12-13(8-28)27-20-16(15(12)14-2-1-3-31-14)17(24)18(32-20)19(25)29/h1-6H,7-8,24H2,(H2,25,29)(H,26,30).
What are the key properties of 6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide has a molecular weight of 520.49 g/mol, XLogP of 5.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-11-[(3,5-dichlorophenyl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is sourced from PubChem (CID 59854909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).